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

C32H32Cl2N6O — CID 74963223

IUPACN-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIInChI=1S/C32H32Cl2N6O/c33-26-11-10-22(16-27(26)34)20-40-30(17-21-6-2-1-3-7-21)38-39-31(40)29(37-32(41)23-12-14-35-15-13-23)18-24-19-36-28-9-5-4-8-25(24)28/h1-11,16,19,23,29,35-36H,12-15,17-18,20H2,(H,37,41)
InChIKeyPZQWUAVJWMPQBS-UHFFFAOYSA-N
MW587.56 g/mol
LogP6.10
Rot. Bonds9

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

N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide (PubChem CID 74963223) has the molecular formula C32H32Cl2N6O and a molecular weight of 587.56 g/mol. Its IUPAC name is N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
PubChem CID74963223
Molecular FormulaC32H32Cl2N6O
Molecular Weight587.56 g/mol
Exact Mass586.20
IUPAC NameN-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIInChI=1S/C32H32Cl2N6O/c33-26-11-10-22(16-27(26)34)20-40-30(17-21-6-2-1-3-7-21)38-39-31(40)29(37-32(41)23-12-14-35-15-13-23)18-24-19-36-28-9-5-4-8-25(24)28/h1-11,16,19,23,29,35-36H,12-15,17-18,20H2,(H,37,41)
InChIKeyPZQWUAVJWMPQBS-UHFFFAOYSA-N
XLogP6.10
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide
CID 74963224
(3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 68742460
N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl]benzamide;N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide;N-[(1R)-2-(1H-indol-3-yl)-1-[4-(naphthalen-1-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide
CID 159936018
(4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide
CID 69337166
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 23656783
2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 68722910
(2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide
CID 59554608
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide
CID 123344224
(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide
CID 23648241
N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 59554607
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 24777944

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide (CID 74963223) is N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide is O=C(NC(Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccc(Cl)c(Cl)c1)C1CCNCC1.
What is the InChIKey of N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is PZQWUAVJWMPQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N6O/c33-26-11-10-22(16-27(26)34)20-40-30(17-21-6-2-1-3-7-21)38-39-31(40)29(37-32(41)23-12-14-35-15-13-23)18-24-19-36-28-9-5-4-8-25(24)28/h1-11,16,19,23,29,35-36H,12-15,17-18,20H2,(H,37,41).
What are the key properties of N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?
N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 587.56 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 74963223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).