5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid

C30H25F4N3O2 — CID 126640576

About 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid

5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid (PubChem CID 126640576) has the molecular formula C30H25F4N3O2 and a molecular weight of 535.54 g/mol. Its IUPAC name is 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
• PubChem CID: 126640576
• Molecular Formula: C30H25F4N3O2
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.19
• IUPAC Name: 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
• SMILES: N#Cc1ccc([C@@H](NCc2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)C(F)(F)F)cc1
• InChI: InChI=1S/C30H25F4N3O2/c31-25-12-10-21(11-13-25)28-23(3-1-2-4-27(38)39)16-24-15-20(7-14-26(24)37-28)18-36-29(30(32,33)34)22-8-5-19(17-35)6-9-22/h5-16,29,36H,1-4,18H2,(H,38,39)/t29-/m1/s1
• InChIKey: OUIBRLSRKJYPCS-GDLZYMKVSA-N
• XLogP: 7.10
• TPSA: 86.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?

The IUPAC name of 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid (CID 126640576) is 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid.

What is the SMILES notation for 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?

The canonical SMILES for 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid is N#Cc1ccc([C@@H](NCc2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)C(F)(F)F)cc1.

What is the InChIKey of 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?

The InChIKey is OUIBRLSRKJYPCS-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H25F4N3O2/c31-25-12-10-21(11-13-25)28-23(3-1-2-4-27(38)39)16-24-15-20(7-14-26(24)37-28)18-36-29(30(32,33)34)22-8-5-19(17-35)6-9-22/h5-16,29,36H,1-4,18H2,(H,38,39)/t29-/m1/s1.

What are the key properties of 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?

5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid has a molecular weight of 535.54 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]methyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid is sourced from PubChem (CID 126640576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).