N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide

C31H33N7O — CID 23648252

About N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide

N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide (PubChem CID 23648252) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
• PubChem CID: 23648252
• Molecular Formula: C31H33N7O
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.27
• IUPAC Name: N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
• SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccccn1)C1CCNCC1
• InChI: InChI=1S/C31H33N7O/c39-31(23-13-16-32-17-14-23)35-28(19-24-20-34-27-12-5-4-11-26(24)27)30-37-36-29(18-22-8-2-1-3-9-22)38(30)21-25-10-6-7-15-33-25/h1-12,15,20,23,28,32,34H,13-14,16-19,21H2,(H,35,39)/t28-/m1/s1
• InChIKey: RHLOWCZCPRHIBS-MUUNZHRXSA-N
• XLogP: 4.19
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

The IUPAC name of N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide (CID 23648252) is N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccccn1)C1CCNCC1.

What is the InChIKey of N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

The InChIKey is RHLOWCZCPRHIBS-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33N7O/c39-31(23-13-16-32-17-14-23)35-28(19-24-20-34-27-12-5-4-11-26(24)27)30-37-36-29(18-22-8-2-1-3-9-22)38(30)21-25-10-6-7-15-33-25/h1-12,15,20,23,28,32,34H,13-14,16-19,21H2,(H,35,39)/t28-/m1/s1.

What are the key properties of N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 23648252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).