N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide

C21H22ClN5O — CID 9488683

IUPACN-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H22ClN5O/c1-15-20(25-27(24-15)19-9-5-8-17(22)12-19)21(28)23-18-10-11-26(14-18)13-16-6-3-2-4-7-16/h2-9,12,18H,10-11,13-14H2,1H3,(H,23,28)/t18-/m1/s1
InChIKeyCUNVDETWXQFWGP-GOSISDBHSA-N
MW395.89 g/mol
LogP3.23
Rot. Bonds5

About N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide

N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 9488683) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID9488683
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC NameN-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H22ClN5O/c1-15-20(25-27(24-15)19-9-5-8-17(22)12-19)21(28)23-18-10-11-26(14-18)13-16-6-3-2-4-7-16/h2-9,12,18H,10-11,13-14H2,1H3,(H,23,28)/t18-/m1/s1
InChIKeyCUNVDETWXQFWGP-GOSISDBHSA-N
XLogP3.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-5-methyl-N-(1-propylpiperidin-4-yl)triazole-4-carboxamide
CID 78823487
2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 4963637
2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide
CID 78875640
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-chloropyridine-2-carboxamide
CID 9488581
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 41232811
N-(1-benzylpyrrolidin-3-yl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 17419748
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119831710
2-(3-chlorophenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]triazole-4-carboxamide
CID 87032434

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide (CID 9488683) is N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is CUNVDETWXQFWGP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-15-20(25-27(24-15)19-9-5-8-17(22)12-19)21(28)23-18-10-11-26(14-18)13-16-6-3-2-4-7-16/h2-9,12,18H,10-11,13-14H2,1H3,(H,23,28)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 9488683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).