4-[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 59508703

IUPAC4-[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(C(=O)O)c(F)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)17-7-4-14(10-19(17)25)15-5-8-18(22(32)33)20(26)11-15/h4-13,34H,3H2,1-2H3,(H,32,33)/t13-,23-/m0/s1
InChIKeyGCTKNYDPJCZCQX-NPMABZOXSA-N
MW497.87 g/mol
LogP5.58
Rot. Bonds6

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

4-[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 59508703) has the molecular formula C24H20ClF4NO4 and a molecular weight of 497.87 g/mol. Its IUPAC name is 4-[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 Name4-[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 CID59508703
Molecular FormulaC24H20ClF4NO4
Molecular Weight497.87 g/mol
Exact Mass497.10
IUPAC Name4-[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(C(=O)O)c(F)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)17-7-4-14(10-19(17)25)15-5-8-18(22(32)33)20(26)11-15/h4-13,34H,3H2,1-2H3,(H,32,33)/t13-,23-/m0/s1
InChIKeyGCTKNYDPJCZCQX-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

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Frequently Asked Questions

What is the IUPAC name of 4-[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 4-[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 59508703) is 4-[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 4-[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 4-[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(C(=O)O)c(F)c3)cc2Cl)C(F)(F)F)ccc1=O.
What is the InChIKey of 4-[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 GCTKNYDPJCZCQX-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)17-7-4-14(10-19(17)25)15-5-8-18(22(32)33)20(26)11-15/h4-13,34H,3H2,1-2H3,(H,32,33)/t13-,23-/m0/s1.
What are the key properties of 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?
4-[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 4-[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 59508703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).