N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C21H21ClN6O3 — CID 51942763

IUPACN-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC[C@@H](c1cccc(Cl)c1)N1CCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21ClN6O3/c22-17-5-3-4-15(10-17)20(26-8-1-2-9-26)12-24-21(29)16-6-7-18(19(11-16)28(30)31)27-14-23-13-25-27/h3-7,10-11,13-14,20H,1-2,8-9,12H2,(H,24,29)/t20-/m0/s1
InChIKeyXVCYNJXMPJNDGX-FQEVSTJZSA-N
MW440.89 g/mol
LogP3.40
Rot. Bonds7

About N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 51942763) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID51942763
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC NameN-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC[C@@H](c1cccc(Cl)c1)N1CCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21ClN6O3/c22-17-5-3-4-15(10-17)20(26-8-1-2-9-26)12-24-21(29)16-6-7-18(19(11-16)28(30)31)27-14-23-13-25-27/h3-7,10-11,13-14,20H,1-2,8-9,12H2,(H,24,29)/t20-/m0/s1
InChIKeyXVCYNJXMPJNDGX-FQEVSTJZSA-N
XLogP3.40
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzamide
CID 112506811
3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 32986805
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60597261
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24981900
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 120944407
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 112506809

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 51942763) is N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is O=C(NC[C@@H](c1cccc(Cl)c1)N1CCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is XVCYNJXMPJNDGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c22-17-5-3-4-15(10-17)20(26-8-1-2-9-26)12-24-21(29)16-6-7-18(19(11-16)28(30)31)27-14-23-13-25-27/h3-7,10-11,13-14,20H,1-2,8-9,12H2,(H,24,29)/t20-/m0/s1.
What are the key properties of N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 440.89 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 51942763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).