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

C35H40N6O — CID 23648247

IUPAC(2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCCN2)cc1
InChIInChI=1S/C35H40N6O/c1-2-25-15-17-27(18-16-25)24-41-33(20-19-26-10-4-3-5-11-26)39-40-34(41)32(38-35(42)31-14-8-9-21-36-31)22-28-23-37-30-13-7-6-12-29(28)30/h3-7,10-13,15-18,23,31-32,36-37H,2,8-9,14,19-22,24H2,1H3,(H,38,42)/t31-,32-/m1/s1
InChIKeyQDDCAAMEEYUGOX-ROJLCIKYSA-N
MW560.75 g/mol
LogP5.70
Rot. Bonds11

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

(2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide (PubChem CID 23648247) has the molecular formula C35H40N6O and a molecular weight of 560.75 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
PubChem CID23648247
Molecular FormulaC35H40N6O
Molecular Weight560.75 g/mol
Exact Mass560.33
IUPAC Name(2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCCN2)cc1
InChIInChI=1S/C35H40N6O/c1-2-25-15-17-27(18-16-25)24-41-33(20-19-26-10-4-3-5-11-26)39-40-34(41)32(38-35(42)31-14-8-9-21-36-31)22-28-23-37-30-13-7-6-12-29(28)30/h3-7,10-13,15-18,23,31-32,36-37H,2,8-9,14,19-22,24H2,1H3,(H,38,42)/t31-,32-/m1/s1
InChIKeyQDDCAAMEEYUGOX-ROJLCIKYSA-N
XLogP5.70
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 ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide (CID 23648247) is (2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide is CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCCN2)cc1.
What is the InChIKey of (2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide?
The InChIKey is QDDCAAMEEYUGOX-ROJLCIKYSA-N. The full InChI is InChI=1S/C35H40N6O/c1-2-25-15-17-27(18-16-25)24-41-33(20-19-26-10-4-3-5-11-26)39-40-34(41)32(38-35(42)31-14-8-9-21-36-31)22-28-23-37-30-13-7-6-12-29(28)30/h3-7,10-13,15-18,23,31-32,36-37H,2,8-9,14,19-22,24H2,1H3,(H,38,42)/t31-,32-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide?
(2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide has a molecular weight of 560.75 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 23648247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).