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

C24H20ClF4NO5 — CID 59508567

IUPAC4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid
SMILESCc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ccc(C(=O)O)cc3F)cc2Cl)C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C24H20ClF4NO5/c1-12-8-15(11-30(3)21(12)31)23(34,24(27,28)29)13(2)17-6-5-16(10-18(17)25)35-20-7-4-14(22(32)33)9-19(20)26/h4-11,13,34H,1-3H3,(H,32,33)/t13-,23-/m0/s1
InChIKeyOKABTZPMDRXLDY-NPMABZOXSA-N
MW513.87 g/mol
LogP5.53
Rot. Bonds6

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

4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid (PubChem CID 59508567) has the molecular formula C24H20ClF4NO5 and a molecular weight of 513.87 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid
PubChem CID59508567
Molecular FormulaC24H20ClF4NO5
Molecular Weight513.87 g/mol
Exact Mass513.10
IUPAC Name4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid
SMILESCc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ccc(C(=O)O)cc3F)cc2Cl)C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C24H20ClF4NO5/c1-12-8-15(11-30(3)21(12)31)23(34,24(27,28)29)13(2)17-6-5-16(10-18(17)25)35-20-7-4-14(22(32)33)9-19(20)26/h4-11,13,34H,1-3H3,(H,32,33)/t13-,23-/m0/s1
InChIKeyOKABTZPMDRXLDY-NPMABZOXSA-N
XLogP5.53
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.87
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid (CID 59508567) is 4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid is Cc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ccc(C(=O)O)cc3F)cc2Cl)C(F)(F)F)cn(C)c1=O.
What is the InChIKey of 4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid?
The InChIKey is OKABTZPMDRXLDY-NPMABZOXSA-N. The full InChI is InChI=1S/C24H20ClF4NO5/c1-12-8-15(11-30(3)21(12)31)23(34,24(27,28)29)13(2)17-6-5-16(10-18(17)25)35-20-7-4-14(22(32)33)9-19(20)26/h4-11,13,34H,1-3H3,(H,32,33)/t13-,23-/m0/s1.
What are the key properties of 4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid?
4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid has a molecular weight of 513.87 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 59508567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).