(4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid

C28H21BrClF3N2O3 — CID 162679931

IUPAC(4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
SMILESO=C(O)CC[C@@H](CNC(=O)c1c(Cl)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H21BrClF3N2O3/c29-18-11-12-22-20(14-18)24(25(30)26(35-22)16-6-2-1-3-7-16)27(38)34-15-17(10-13-23(36)37)19-8-4-5-9-21(19)28(31,32)33/h1-9,11-12,14,17H,10,13,15H2,(H,34,38)(H,36,37)/t17-/m0/s1
InChIKeyAWHLGZVOZKJBHZ-KRWDZBQOSA-N
MW605.84 g/mol
LogP7.71
Rot. Bonds8

About (4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid

(4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 162679931) has the molecular formula C28H21BrClF3N2O3 and a molecular weight of 605.84 g/mol. Its IUPAC name is (4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID162679931
Molecular FormulaC28H21BrClF3N2O3
Molecular Weight605.84 g/mol
Exact Mass604.04
IUPAC Name(4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
SMILESO=C(O)CC[C@@H](CNC(=O)c1c(Cl)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H21BrClF3N2O3/c29-18-11-12-22-20(14-18)24(25(30)26(35-22)16-6-2-1-3-7-16)27(38)34-15-17(10-13-23(36)37)19-8-4-5-9-21(19)28(31,32)33/h1-9,11-12,14,17H,10,13,15H2,(H,34,38)(H,36,37)/t17-/m0/s1
InChIKeyAWHLGZVOZKJBHZ-KRWDZBQOSA-N
XLogP7.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.84
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic 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 (4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of (4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid (CID 162679931) is (4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for (4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for (4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid is O=C(O)CC[C@@H](CNC(=O)c1c(Cl)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1C(F)(F)F.
What is the InChIKey of (4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is AWHLGZVOZKJBHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H21BrClF3N2O3/c29-18-11-12-22-20(14-18)24(25(30)26(35-22)16-6-2-1-3-7-16)27(38)34-15-17(10-13-23(36)37)19-8-4-5-9-21(19)28(31,32)33/h1-9,11-12,14,17H,10,13,15H2,(H,34,38)(H,36,37)/t17-/m0/s1.
What are the key properties of (4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?
(4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 605.84 g/mol, XLogP of 7.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 162679931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).