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

C23H24Cl2F3NO3 — CID 52918569

IUPAC(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1
InChIInChI=1S/C23H24Cl2F3NO3/c1-3-4-15(12-20(30)31)16-7-10-18(25)19(11-16)29-22(32)21(13(2)23(26,27)28)14-5-8-17(24)9-6-14/h5-11,13,15,21H,3-4,12H2,1-2H3,(H,29,32)(H,30,31)/t13-,15+,21+/m1/s1
InChIKeyWTQKIFSNBZQJNP-CGSMKXTHSA-N
MW490.35 g/mol
LogP7.27
Rot. Bonds9

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

(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid (PubChem CID 52918569) has the molecular formula C23H24Cl2F3NO3 and a molecular weight of 490.35 g/mol. Its IUPAC name is (3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
PubChem CID52918569
Molecular FormulaC23H24Cl2F3NO3
Molecular Weight490.35 g/mol
Exact Mass489.11
IUPAC Name(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1
InChIInChI=1S/C23H24Cl2F3NO3/c1-3-4-15(12-20(30)31)16-7-10-18(25)19(11-16)29-22(32)21(13(2)23(26,27)28)14-5-8-17(24)9-6-14/h5-11,13,15,21H,3-4,12H2,1-2H3,(H,29,32)(H,30,31)/t13-,15+,21+/m1/s1
InChIKeyWTQKIFSNBZQJNP-CGSMKXTHSA-N
XLogP7.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.35
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
CID 77139544
(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
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
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
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
tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate
CID 76742052
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylhexanoic acid
CID 118519039
carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091082
(2S,3R)-N-[5-[(1-tert-butylcyclopropyl)-ethoxymethyl]-2-chlorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 123377365
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091020

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid?
The IUPAC name of (3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid (CID 52918569) is (3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid.
What is the SMILES notation for (3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid?
The canonical SMILES for (3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid is CCC[C@@H](CC(=O)O)c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid?
The InChIKey is WTQKIFSNBZQJNP-CGSMKXTHSA-N. The full InChI is InChI=1S/C23H24Cl2F3NO3/c1-3-4-15(12-20(30)31)16-7-10-18(25)19(11-16)29-22(32)21(13(2)23(26,27)28)14-5-8-17(24)9-6-14/h5-11,13,15,21H,3-4,12H2,1-2H3,(H,29,32)(H,30,31)/t13-,15+,21+/m1/s1.
What are the key properties of (3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid?
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid has a molecular weight of 490.35 g/mol, XLogP of 7.27, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid is sourced from PubChem (CID 52918569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).