6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

C42H45F6N5O2 — CID 53464999

About 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 53464999) has the molecular formula C42H45F6N5O2 and a molecular weight of 765.84 g/mol. Its IUPAC name is 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
• PubChem CID: 53464999
• Molecular Formula: C42H45F6N5O2
• Molecular Weight: 765.84 g/mol
• Exact Mass: 765.35
• IUPAC Name: 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
• SMILES: O=C(N[C@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(C(=O)N3CCCCC3)cc12
• InChI: InChI=1S/C42H45F6N5O2/c43-41(44,45)31-14-10-13-29(25-31)37-34(27-51-23-17-32(18-24-51)52-19-6-2-7-20-52)36(39(54)50-38(42(46,47)48)28-11-4-1-5-12-28)33-26-30(15-16-35(33)49-37)40(55)53-21-8-3-9-22-53/h1,4-5,10-16,25-26,32,38H,2-3,6-9,17-24,27H2,(H,50,54)/t38-/m1/s1
• InChIKey: HBRBJZMPJAGAHW-KXQOOQHDSA-N
• XLogP: 9.03
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.84
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

The IUPAC name of 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53464999) is 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

What is the SMILES notation for 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

The canonical SMILES for 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is O=C(N[C@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(C(=O)N3CCCCC3)cc12.

What is the InChIKey of 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

The InChIKey is HBRBJZMPJAGAHW-KXQOOQHDSA-N. The full InChI is InChI=1S/C42H45F6N5O2/c43-41(44,45)31-14-10-13-29(25-31)37-34(27-51-23-17-32(18-24-51)52-19-6-2-7-20-52)36(39(54)50-38(42(46,47)48)28-11-4-1-5-12-28)33-26-30(15-16-35(33)49-37)40(55)53-21-8-3-9-22-53/h1,4-5,10-16,25-26,32,38H,2-3,6-9,17-24,27H2,(H,50,54)/t38-/m1/s1.

What are the key properties of 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?

6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide has a molecular weight of 765.84 g/mol, XLogP of 9.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 53464999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).