2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid

C25H19Cl3F3NO3 — CID 169148302

IUPAC2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(-c2cc(Cl)ccc2CC(=O)O)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C25H19Cl3F3NO3/c1-13(25(29,30)31)23(14-2-6-17(26)7-3-14)24(35)32-21-10-15(5-9-20(21)28)19-12-18(27)8-4-16(19)11-22(33)34/h2-10,12-13,23H,11H2,1H3,(H,32,35)(H,33,34)/t13-,23+/m1/s1
InChIKeyOXPMCKCHXJFKJD-ZLOXQWCVSA-N
MW544.78 g/mol
LogP7.86
Rot. Bonds7

About 2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid

2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid (PubChem CID 169148302) has the molecular formula C25H19Cl3F3NO3 and a molecular weight of 544.78 g/mol. Its IUPAC name is 2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
PubChem CID169148302
Molecular FormulaC25H19Cl3F3NO3
Molecular Weight544.78 g/mol
Exact Mass543.04
IUPAC Name2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(-c2cc(Cl)ccc2CC(=O)O)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C25H19Cl3F3NO3/c1-13(25(29,30)31)23(14-2-6-17(26)7-3-14)24(35)32-21-10-15(5-9-20(21)28)19-12-18(27)8-4-16(19)11-22(33)34/h2-10,12-13,23H,11H2,1H3,(H,32,35)(H,33,34)/t13-,23+/m1/s1
InChIKeyOXPMCKCHXJFKJD-ZLOXQWCVSA-N
XLogP7.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
CID 169148305
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,4-dimethylpentanoic acid
CID 77142881
3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylidenepropanoic acid
CID 142599839
3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
CID 77139544
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091020
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504
tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate
CID 76742052
carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091082
3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 52918697

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid (CID 169148302) is 2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid is C[C@H]([C@H](C(=O)Nc1cc(-c2cc(Cl)ccc2CC(=O)O)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid?
The InChIKey is OXPMCKCHXJFKJD-ZLOXQWCVSA-N. The full InChI is InChI=1S/C25H19Cl3F3NO3/c1-13(25(29,30)31)23(14-2-6-17(26)7-3-14)24(35)32-21-10-15(5-9-20(21)28)19-12-18(27)8-4-16(19)11-22(33)34/h2-10,12-13,23H,11H2,1H3,(H,32,35)(H,33,34)/t13-,23+/m1/s1.
What are the key properties of 2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid?
2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid has a molecular weight of 544.78 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid is sourced from PubChem (CID 169148302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).