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

C31H34N6O2 — CID 23648253

IUPACN-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccco1)C1CCNCC1
InChIInChI=1S/C31H34N6O2/c38-31(23-14-16-32-17-15-23)34-28(19-24-20-33-27-11-5-4-10-26(24)27)30-36-35-29(13-12-22-7-2-1-3-8-22)37(30)21-25-9-6-18-39-25/h1-11,18,20,23,28,32-33H,12-17,19,21H2,(H,34,38)/t28-/m1/s1
InChIKeyQFFMNYRWGUWLOU-MUUNZHRXSA-N
MW522.65 g/mol
LogP4.59
Rot. Bonds10

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

N-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide (PubChem CID 23648253) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
PubChem CID23648253
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC NameN-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccco1)C1CCNCC1
InChIInChI=1S/C31H34N6O2/c38-31(23-14-16-32-17-15-23)34-28(19-24-20-33-27-11-5-4-10-26(24)27)30-36-35-29(13-12-22-7-2-1-3-8-22)37(30)21-25-9-6-18-39-25/h1-11,18,20,23,28,32-33H,12-17,19,21H2,(H,34,38)/t28-/m1/s1
InChIKeyQFFMNYRWGUWLOU-MUUNZHRXSA-N
XLogP4.59
TPSA100.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide (CID 23648253) is N-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-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(CCc2ccccc2)n1Cc1ccco1)C1CCNCC1.
What is the InChIKey of N-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is QFFMNYRWGUWLOU-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34N6O2/c38-31(23-14-16-32-17-15-23)34-28(19-24-20-33-27-11-5-4-10-26(24)27)30-36-35-29(13-12-22-7-2-1-3-8-22)37(30)21-25-9-6-18-39-25/h1-11,18,20,23,28,32-33H,12-17,19,21H2,(H,34,38)/t28-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
N-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 23648253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).