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

C25H26Cl2F3NO3 — CID 66562010

IUPAC3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(C(C)(CC(=O)O)C2CCC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C25H26Cl2F3NO3/c1-14(25(28,29)30)22(15-6-9-18(26)10-7-15)23(34)31-20-12-17(8-11-19(20)27)24(2,13-21(32)33)16-4-3-5-16/h6-12,14,16,22H,3-5,13H2,1-2H3,(H,31,34)(H,32,33)/t14-,22+,24?/m1/s1
InChIKeyBTOVIWFUGBHYGN-JXIZHYLBSA-N
MW516.39 g/mol
LogP7.45
Rot. Bonds8

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

3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid (PubChem CID 66562010) has the molecular formula C25H26Cl2F3NO3 and a molecular weight of 516.39 g/mol. Its IUPAC name is 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid
PubChem CID66562010
Molecular FormulaC25H26Cl2F3NO3
Molecular Weight516.39 g/mol
Exact Mass515.12
IUPAC Name3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(C(C)(CC(=O)O)C2CCC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C25H26Cl2F3NO3/c1-14(25(28,29)30)22(15-6-9-18(26)10-7-15)23(34)31-20-12-17(8-11-19(20)27)24(2,13-21(32)33)16-4-3-5-16/h6-12,14,16,22H,3-5,13H2,1-2H3,(H,31,34)(H,32,33)/t14-,22+,24?/m1/s1
InChIKeyBTOVIWFUGBHYGN-JXIZHYLBSA-N
XLogP7.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid?
The IUPAC name of 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid (CID 66562010) is 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid.
What is the SMILES notation for 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid?
The canonical SMILES for 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid is C[C@H]([C@H](C(=O)Nc1cc(C(C)(CC(=O)O)C2CCC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid?
The InChIKey is BTOVIWFUGBHYGN-JXIZHYLBSA-N. The full InChI is InChI=1S/C25H26Cl2F3NO3/c1-14(25(28,29)30)22(15-6-9-18(26)10-7-15)23(34)31-20-12-17(8-11-19(20)27)24(2,13-21(32)33)16-4-3-5-16/h6-12,14,16,22H,3-5,13H2,1-2H3,(H,31,34)(H,32,33)/t14-,22+,24?/m1/s1.
What are the key properties of 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid?
3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid has a molecular weight of 516.39 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclobutylbutanoic acid is sourced from PubChem (CID 66562010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).