N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide

C30H29F3N4O — CID 11548096

About N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide

N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 11548096) has the molecular formula C30H29F3N4O and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 11548096
• Molecular Formula: C30H29F3N4O
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.23
• IUPAC Name: N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
• SMILES: O=C(NC(c1ccccc1)c1ccccn1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
• InChI: InChI=1S/C30H29F3N4O/c31-30(32,33)25-9-11-26(12-10-25)37-19-13-22(21-37)20-36-17-14-24(15-18-36)29(38)35-28(23-6-2-1-3-7-23)27-8-4-5-16-34-27/h1-13,16,19,21,24,28H,14-15,17-18,20H2,(H,35,38)
• InChIKey: ACFKGDRTFMHYJE-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide (CID 11548096) is N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide is O=C(NC(c1ccccc1)c1ccccn1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.

What is the InChIKey of N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?

The InChIKey is ACFKGDRTFMHYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O/c31-30(32,33)25-9-11-26(12-10-25)37-19-13-22(21-37)20-36-17-14-24(15-18-36)29(38)35-28(23-6-2-1-3-7-23)27-8-4-5-16-34-27/h1-13,16,19,21,24,28H,14-15,17-18,20H2,(H,35,38).

What are the key properties of N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?

N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 11548096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).