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

C35H40N6O — CID 23648246

IUPAC(3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
InChIInChI=1S/C35H40N6O/c1-2-25-14-16-27(17-15-25)24-41-33(19-18-26-9-4-3-5-10-26)39-40-34(41)32(38-35(42)28-11-8-20-36-22-28)21-29-23-37-31-13-7-6-12-30(29)31/h3-7,9-10,12-17,23,28,32,36-37H,2,8,11,18-22,24H2,1H3,(H,38,42)/t28-,32+/m0/s1
InChIKeySINROGNKCLMROR-GMCHKSTQSA-N
MW560.75 g/mol
LogP5.55
Rot. Bonds11

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

(3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide (PubChem CID 23648246) has the molecular formula C35H40N6O and a molecular weight of 560.75 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
PubChem CID23648246
Molecular FormulaC35H40N6O
Molecular Weight560.75 g/mol
Exact Mass560.33
IUPAC Name(3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
InChIInChI=1S/C35H40N6O/c1-2-25-14-16-27(17-15-25)24-41-33(19-18-26-9-4-3-5-10-26)39-40-34(41)32(38-35(42)28-11-8-20-36-22-28)21-29-23-37-31-13-7-6-12-30(29)31/h3-7,9-10,12-17,23,28,32,36-37H,2,8,11,18-22,24H2,1H3,(H,38,42)/t28-,32+/m0/s1
InChIKeySINROGNKCLMROR-GMCHKSTQSA-N
XLogP5.55
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide (CID 23648246) is (3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide is CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1.
What is the InChIKey of (3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is SINROGNKCLMROR-GMCHKSTQSA-N. The full InChI is InChI=1S/C35H40N6O/c1-2-25-14-16-27(17-15-25)24-41-33(19-18-26-9-4-3-5-10-26)39-40-34(41)32(38-35(42)28-11-8-20-36-22-28)21-29-23-37-31-13-7-6-12-30(29)31/h3-7,9-10,12-17,23,28,32,36-37H,2,8,11,18-22,24H2,1H3,(H,38,42)/t28-,32+/m0/s1.
What are the key properties of (3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide?
(3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 560.75 g/mol, XLogP of 5.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 23648246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).