5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid

C28H28BrF4N3O3 — CID 135358219

About 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid

5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 135358219) has the molecular formula C28H28BrF4N3O3 and a molecular weight of 610.45 g/mol. Its IUPAC name is 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
• PubChem CID: 135358219
• Molecular Formula: C28H28BrF4N3O3
• Molecular Weight: 610.45 g/mol
• Exact Mass: 609.13
• IUPAC Name: 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
• SMILES: Cc1c(N2CCCC(F)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H28BrF4N3O3/c1-16-25(21-13-18(29)9-10-23(21)35-26(16)36-12-4-5-19(30)15-36)27(39)34-14-17(8-11-24(37)38)20-6-2-3-7-22(20)28(31,32)33/h2-3,6-7,9-10,13,17,19H,4-5,8,11-12,14-15H2,1H3,(H,34,39)(H,37,38)
• InChIKey: NGVUTBMXBBFMTE-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.45
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?

The IUPAC name of 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid (CID 135358219) is 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid.

What is the SMILES notation for 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?

The canonical SMILES for 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid is Cc1c(N2CCCC(F)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1C(F)(F)F.

What is the InChIKey of 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?

The InChIKey is NGVUTBMXBBFMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrF4N3O3/c1-16-25(21-13-18(29)9-10-23(21)35-26(16)36-12-4-5-19(30)15-36)27(39)34-14-17(8-11-24(37)38)20-6-2-3-7-22(20)28(31,32)33/h2-3,6-7,9-10,13,17,19H,4-5,8,11-12,14-15H2,1H3,(H,34,39)(H,37,38).

What are the key properties of 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?

5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 610.45 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 135358219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).