5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid

C29H24BrF3N2O4 — CID 142451406

IUPAC5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C29H24BrF3N2O4/c1-17-26(22-15-20(30)12-13-23(22)35-27(17)18-7-3-2-4-8-18)28(38)34-16-19(11-14-25(36)37)21-9-5-6-10-24(21)39-29(31,32)33/h2-10,12-13,15,19H,11,14,16H2,1H3,(H,34,38)(H,36,37)
InChIKeyCPMLSSJRQCRYPP-UHFFFAOYSA-N
MW601.42 g/mol
LogP7.25
Rot. Bonds9

About 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid

5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid (PubChem CID 142451406) has the molecular formula C29H24BrF3N2O4 and a molecular weight of 601.42 g/mol. Its IUPAC name is 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
PubChem CID142451406
Molecular FormulaC29H24BrF3N2O4
Molecular Weight601.42 g/mol
Exact Mass600.09
IUPAC Name5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C29H24BrF3N2O4/c1-17-26(22-15-20(30)12-13-23(22)35-27(17)18-7-3-2-4-8-18)28(38)34-16-19(11-14-25(36)37)21-9-5-6-10-24(21)39-29(31,32)33/h2-10,12-13,15,19H,11,14,16H2,1H3,(H,34,38)(H,36,37)
InChIKeyCPMLSSJRQCRYPP-UHFFFAOYSA-N
XLogP7.25
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.42
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The IUPAC name of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid (CID 142451406) is 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid.
What is the SMILES notation for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The canonical SMILES for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The InChIKey is CPMLSSJRQCRYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrF3N2O4/c1-17-26(22-15-20(30)12-13-23(22)35-27(17)18-7-3-2-4-8-18)28(38)34-16-19(11-14-25(36)37)21-9-5-6-10-24(21)39-29(31,32)33/h2-10,12-13,15,19H,11,14,16H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid has a molecular weight of 601.42 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 142451406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).