(3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid

C26H21F4NO4 — CID 23806754

IUPAC(3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid
SMILESC[C@]1(C(=O)O)c2ccccc2C(=O)N(Cc2cc(F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C26H21F4NO4/c1-25(24(34)35)21-5-3-2-4-20(21)23(33)31(22(25)17-8-6-15(14-32)7-9-17)13-16-10-18(26(28,29)30)12-19(27)11-16/h2-12,22,32H,13-14H2,1H3,(H,34,35)/t22-,25-/m0/s1
InChIKeyNBKUIDOSGLKALA-DHLKQENFSA-N
MW487.45 g/mol
LogP5.08
Rot. Bonds5

About (3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid

(3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid (PubChem CID 23806754) has the molecular formula C26H21F4NO4 and a molecular weight of 487.45 g/mol. Its IUPAC name is (3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid
PubChem CID23806754
Molecular FormulaC26H21F4NO4
Molecular Weight487.45 g/mol
Exact Mass487.14
IUPAC Name(3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid
SMILESC[C@]1(C(=O)O)c2ccccc2C(=O)N(Cc2cc(F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C26H21F4NO4/c1-25(24(34)35)21-5-3-2-4-20(21)23(33)31(22(25)17-8-6-15(14-32)7-9-17)13-16-10-18(26(28,29)30)12-19(27)11-16/h2-12,22,32H,13-14H2,1H3,(H,34,35)/t22-,25-/m0/s1
InChIKeyNBKUIDOSGLKALA-DHLKQENFSA-N
XLogP5.08
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid (CID 23806754) is (3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid is C[C@]1(C(=O)O)c2ccccc2C(=O)N(Cc2cc(F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1.
What is the InChIKey of (3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid?
The InChIKey is NBKUIDOSGLKALA-DHLKQENFSA-N. The full InChI is InChI=1S/C26H21F4NO4/c1-25(24(34)35)21-5-3-2-4-20(21)23(33)31(22(25)17-8-6-15(14-32)7-9-17)13-16-10-18(26(28,29)30)12-19(27)11-16/h2-12,22,32H,13-14H2,1H3,(H,34,35)/t22-,25-/m0/s1.
What are the key properties of (3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid?
(3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid has a molecular weight of 487.45 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 23806754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).