(3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid

C29H26Cl2F3NO3 — CID 146306883

IUPAC(3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid
SMILESC[C@H]([C@H](C(=O)N(c1ccccc1)c1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C29H26Cl2F3NO3/c1-17(29(32,33)34)27(19-9-12-21(30)13-10-19)28(38)35(22-5-3-2-4-6-22)25-15-20(11-14-24(25)31)23(16-26(36)37)18-7-8-18/h2-6,9-15,17-18,23,27H,7-8,16H2,1H3,(H,36,37)/t17-,23+,27+/m1/s1
InChIKeyXUAPGZYEUSSHNM-YICQYGDHSA-N
MW564.43 g/mol
LogP8.61
Rot. Bonds9

About (3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid (PubChem CID 146306883) has the molecular formula C29H26Cl2F3NO3 and a molecular weight of 564.43 g/mol. Its IUPAC name is (3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid
PubChem CID146306883
Molecular FormulaC29H26Cl2F3NO3
Molecular Weight564.43 g/mol
Exact Mass563.12
IUPAC Name(3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid
SMILESC[C@H]([C@H](C(=O)N(c1ccccc1)c1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C29H26Cl2F3NO3/c1-17(29(32,33)34)27(19-9-12-21(30)13-10-19)28(38)35(22-5-3-2-4-6-22)25-15-20(11-14-24(25)31)23(16-26(36)37)18-7-8-18/h2-6,9-15,17-18,23,27H,7-8,16H2,1H3,(H,36,37)/t17-,23+,27+/m1/s1
InChIKeyXUAPGZYEUSSHNM-YICQYGDHSA-N
XLogP8.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.43
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid
CID 166473437
(3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
CID 166473410
3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
CID 117423160
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
CID 166473400
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
CID 70914954
3-cyclopropyl-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 117457802
(3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
CID 166473431
3-cyclopropyl-3-(4-fluoro-3-propan-2-ylphenyl)propanoic acid
CID 117379319
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
CID 142599841
3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid
CID 117107841

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid (CID 146306883) is (3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid is C[C@H]([C@H](C(=O)N(c1ccccc1)c1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is XUAPGZYEUSSHNM-YICQYGDHSA-N. The full InChI is InChI=1S/C29H26Cl2F3NO3/c1-17(29(32,33)34)27(19-9-12-21(30)13-10-19)28(38)35(22-5-3-2-4-6-22)25-15-20(11-14-24(25)31)23(16-26(36)37)18-7-8-18/h2-6,9-15,17-18,23,27H,7-8,16H2,1H3,(H,36,37)/t17-,23+,27+/m1/s1.
What are the key properties of (3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 564.43 g/mol, XLogP of 8.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-3-(N-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]anilino)phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 146306883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).