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

C32H34N6O — CID 23648248

IUPACN-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1)C1CCNCC1
InChIInChI=1S/C32H34N6O/c39-32(24-17-19-33-20-18-24)35-29(21-25-22-34-28-14-8-7-13-27(25)28)31-37-36-30(16-15-23-9-3-1-4-10-23)38(31)26-11-5-2-6-12-26/h1-14,22,24,29,33-34H,15-21H2,(H,35,39)/t29-/m1/s1
InChIKeyHTCGKPAHGQFWCF-GDLZYMKVSA-N
MW518.67 g/mol
LogP4.93
Rot. Bonds9

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

N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide (PubChem CID 23648248) has the molecular formula C32H34N6O and a molecular weight of 518.67 g/mol. Its IUPAC name is N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
PubChem CID23648248
Molecular FormulaC32H34N6O
Molecular Weight518.67 g/mol
Exact Mass518.28
IUPAC NameN-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1)C1CCNCC1
InChIInChI=1S/C32H34N6O/c39-32(24-17-19-33-20-18-24)35-29(21-25-22-34-28-14-8-7-13-27(25)28)31-37-36-30(16-15-23-9-3-1-4-10-23)38(31)26-11-5-2-6-12-26/h1-14,22,24,29,33-34H,15-21H2,(H,35,39)/t29-/m1/s1
InChIKeyHTCGKPAHGQFWCF-GDLZYMKVSA-N
XLogP4.93
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide (CID 23648248) is N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1)C1CCNCC1.
What is the InChIKey of N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is HTCGKPAHGQFWCF-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H34N6O/c39-32(24-17-19-33-20-18-24)35-29(21-25-22-34-28-14-8-7-13-27(25)28)31-37-36-30(16-15-23-9-3-1-4-10-23)38(31)26-11-5-2-6-12-26/h1-14,22,24,29,33-34H,15-21H2,(H,35,39)/t29-/m1/s1.
What are the key properties of N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 518.67 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 23648248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).