5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid

C24H20ClF4NO4 — CID 59508646

IUPAC5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESCCn1cc([C@@](O)([C@@H](C)c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2Cl)C(F)(F)F)ccc1=O
InChIInChI=1S/C24H20ClF4NO4/c1-3-30-12-16(6-9-21(30)31)23(34,24(27,28)29)13(2)17-7-4-15(11-19(17)25)14-5-8-20(26)18(10-14)22(32)33/h4-13,34H,3H2,1-2H3,(H,32,33)/t13-,23-/m0/s1
InChIKeyBRWRZUIDTOONQY-NPMABZOXSA-N
MW497.87 g/mol
LogP5.58
Rot. Bonds6

About 5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid

5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 59508646) has the molecular formula C24H20ClF4NO4 and a molecular weight of 497.87 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID59508646
Molecular FormulaC24H20ClF4NO4
Molecular Weight497.87 g/mol
Exact Mass497.10
IUPAC Name5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESCCn1cc([C@@](O)([C@@H](C)c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2Cl)C(F)(F)F)ccc1=O
InChIInChI=1S/C24H20ClF4NO4/c1-3-30-12-16(6-9-21(30)31)23(34,24(27,28)29)13(2)17-7-4-15(11-19(17)25)14-5-8-20(26)18(10-14)22(32)33/h4-13,34H,3H2,1-2H3,(H,32,33)/t13-,23-/m0/s1
InChIKeyBRWRZUIDTOONQY-NPMABZOXSA-N
XLogP5.58
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.87
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid (CID 59508646) is 5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid is CCn1cc([C@@](O)([C@@H](C)c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2Cl)C(F)(F)F)ccc1=O.
What is the InChIKey of 5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is BRWRZUIDTOONQY-NPMABZOXSA-N. The full InChI is InChI=1S/C24H20ClF4NO4/c1-3-30-12-16(6-9-21(30)31)23(34,24(27,28)29)13(2)17-7-4-15(11-19(17)25)14-5-8-20(26)18(10-14)22(32)33/h4-13,34H,3H2,1-2H3,(H,32,33)/t13-,23-/m0/s1.
What are the key properties of 5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?
5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 497.87 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59508646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).