1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide

C33H36F3N5O — CID 156502346

About 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide

1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 156502346) has the molecular formula C33H36F3N5O and a molecular weight of 575.68 g/mol. Its IUPAC name is 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 156502346
• Molecular Formula: C33H36F3N5O
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.29
• IUPAC Name: 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide
• SMILES: CCCc1ccccc1-c1ccc(C2(C(=O)N[C@@H]3CCN(C)C3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1
• InChI: InChI=1S/C33H36F3N5O/c1-3-6-23-7-4-5-8-28(23)29-11-9-26(21-38-29)32(31(42)39-27-13-16-40(2)22-27)14-17-41(18-15-32)30-12-10-25(33(34,35)36)19-24(30)20-37/h4-5,7-12,19,21,27H,3,6,13-18,22H2,1-2H3,(H,39,42)/t27-/m1/s1
• InChIKey: DMYOQAPBNZNQCI-HHHXNRCGSA-N
• XLogP: 5.95
• TPSA: 72.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide (CID 156502346) is 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide is CCCc1ccccc1-c1ccc(C2(C(=O)N[C@@H]3CCN(C)C3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1.

What is the InChIKey of 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide?

The InChIKey is DMYOQAPBNZNQCI-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H36F3N5O/c1-3-6-23-7-4-5-8-28(23)29-11-9-26(21-38-29)32(31(42)39-27-13-16-40(2)22-27)14-17-41(18-15-32)30-12-10-25(33(34,35)36)19-24(30)20-37/h4-5,7-12,19,21,27H,3,6,13-18,22H2,1-2H3,(H,39,42)/t27-/m1/s1.

What are the key properties of 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide?

1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpyrrolidin-3-yl]-4-[6-(2-propylphenyl)-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).