3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide

C18H16ClN3O — CID 175084708

IUPAC3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
SMILESN#CN1CCC(NC(=O)c2ccc(-c3ccccc3)c(Cl)c2)C1
InChIInChI=1S/C18H16ClN3O/c19-17-10-14(6-7-16(17)13-4-2-1-3-5-13)18(23)21-15-8-9-22(11-15)12-20/h1-7,10,15H,8-9,11H2,(H,21,23)
InChIKeyXNTKNRYNYJWKEF-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.29
Rot. Bonds3

About 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide

3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide (PubChem CID 175084708) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
PubChem CID175084708
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
SMILESN#CN1CCC(NC(=O)c2ccc(-c3ccccc3)c(Cl)c2)C1
InChIInChI=1S/C18H16ClN3O/c19-17-10-14(6-7-16(17)13-4-2-1-3-5-13)18(23)21-15-8-9-22(11-15)12-20/h1-7,10,15H,8-9,11H2,(H,21,23)
InChIKeyXNTKNRYNYJWKEF-UHFFFAOYSA-N
XLogP3.29
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide
CID 156543163
2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
CID 155229705
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
N-(1-cyanopyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 134363588
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
CID 162678154
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-pyridin-2-ylpyridine-2-carboxamide
CID 122590587
N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide
CID 158611434
(1-cyanopyrrolidin-3-yl)carbamic acid
CID 91325257
N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 165122061
N-(1-cyanopyrrolidin-3-yl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 122590667

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide?
The IUPAC name of 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide (CID 175084708) is 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide.
What is the SMILES notation for 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide?
The canonical SMILES for 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide is N#CN1CCC(NC(=O)c2ccc(-c3ccccc3)c(Cl)c2)C1.
What is the InChIKey of 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide?
The InChIKey is XNTKNRYNYJWKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-17-10-14(6-7-16(17)13-4-2-1-3-5-13)18(23)21-15-8-9-22(11-15)12-20/h1-7,10,15H,8-9,11H2,(H,21,23).
What are the key properties of 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide?
3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide has a molecular weight of 325.80 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide is sourced from PubChem (CID 175084708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).