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CAS 2649470-87-9

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Also known as: 2649470-87-9, Suzetrigine impurity 2, Schembl23461552, Schembl31538187, H36249, (2r,3s,4s,5r)-3-(3,4-difluoro-2-methoxyphenyl)tetrahydro-4,5-dimethyl-5-(trifluoromethyl)-2-furancarboxylic acid

Molecular Formula

C₁₅H₁₅F₅O₄

Molecular Weight

354.27 g/mol

InChI Key

HMJBDIINGXHMMN-BEWJGFNTSA-N

1 2D Structure

CAS 2649470-87-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

2.1.2 InChI

InChI=1S/C15H15F5O4/c1-6-9(7-4-5-8(16)10(17)11(7)23-3)12(13(21)22)24-14(6,2)15(18,19)20/h4-6,9,12H,1-3H3,(H,21,22)/t6-,9-,12+,14+/m0/s1

2.1.3 InChI Key

HMJBDIINGXHMMN-BEWJGFNTSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2649470-87-9

2. Suzetrigine Impurity 2

3. Schembl23461552

4. Schembl31538187

5. H36249

6. (2r,3s,4s,5r)-3-(3,4-difluoro-2-methoxyphenyl)tetrahydro-4,5-dimethyl-5-(trifluoromethyl)-2-furancarboxylic Acid

2.3 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₅F₅O₄
Molecular Weight	354.27 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	55.8
Heavy Atom Count	24
Formal Charge	0
Complexity	485
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1