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

C25H20ClF6NO5 — CID 59508575

IUPAC4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)benzoic acid
SMILESCc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ccc(C(=O)O)c(C(F)(F)F)c3)cc2Cl)C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C25H20ClF6NO5/c1-12-8-14(11-33(3)21(12)34)23(37,25(30,31)32)13(2)17-6-4-16(10-20(17)26)38-15-5-7-18(22(35)36)19(9-15)24(27,28)29/h4-11,13,37H,1-3H3,(H,35,36)/t13-,23-/m0/s1
InChIKeyFZTJVKBZEQUMKD-NPMABZOXSA-N
MW563.88 g/mol
LogP6.41
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]-2-(trifluoromethyl)benzoic acid

4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)benzoic acid (PubChem CID 59508575) has the molecular formula C25H20ClF6NO5 and a molecular weight of 563.88 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]-2-(trifluoromethyl)benzoic 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]-2-(trifluoromethyl)benzoic acid
PubChem CID59508575
Molecular FormulaC25H20ClF6NO5
Molecular Weight563.88 g/mol
Exact Mass563.09
IUPAC Name4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)benzoic acid
SMILESCc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ccc(C(=O)O)c(C(F)(F)F)c3)cc2Cl)C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C25H20ClF6NO5/c1-12-8-14(11-33(3)21(12)34)23(37,25(30,31)32)13(2)17-6-4-16(10-20(17)26)38-15-5-7-18(22(35)36)19(9-15)24(27,28)29/h4-11,13,37H,1-3H3,(H,35,36)/t13-,23-/m0/s1
InChIKeyFZTJVKBZEQUMKD-NPMABZOXSA-N
XLogP6.41
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.88
LogP ≤ 56.41
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]-2-(trifluoromethyl)benzoic 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]-2-(trifluoromethyl)benzoic 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]-2-(trifluoromethyl)benzoic acid (CID 59508575) is 4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)benzoic 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]-2-(trifluoromethyl)benzoic 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]-2-(trifluoromethyl)benzoic acid is Cc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ccc(C(=O)O)c(C(F)(F)F)c3)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]-2-(trifluoromethyl)benzoic acid?
The InChIKey is FZTJVKBZEQUMKD-NPMABZOXSA-N. The full InChI is InChI=1S/C25H20ClF6NO5/c1-12-8-14(11-33(3)21(12)34)23(37,25(30,31)32)13(2)17-6-4-16(10-20(17)26)38-15-5-7-18(22(35)36)19(9-15)24(27,28)29/h4-11,13,37H,1-3H3,(H,35,36)/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]-2-(trifluoromethyl)benzoic acid?
4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)benzoic acid has a molecular weight of 563.88 g/mol, XLogP of 6.41, 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]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 59508575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).