2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile

C21H21Cl2N3O — CID 44517777

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)N1C[C@@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C21H21Cl2N3O/c1-14(2)25-13-18(10-21(25)27)26(12-16-5-3-4-6-19(16)22)17-8-7-15(11-24)20(23)9-17/h3-9,14,18H,10,12-13H2,1-2H3/t18-/m0/s1
InChIKeyIWKDSKQEBMNILM-SFHVURJKSA-N
MW402.33 g/mol
LogP4.88
Rot. Bonds5

About 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 44517777) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID44517777
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)N1C[C@@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C21H21Cl2N3O/c1-14(2)25-13-18(10-21(25)27)26(12-16-5-3-4-6-19(16)22)17-8-7-15(11-24)20(23)9-17/h3-9,14,18H,10,12-13H2,1-2H3/t18-/m0/s1
InChIKeyIWKDSKQEBMNILM-SFHVURJKSA-N
XLogP4.88
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-1-[(2S,4S)-4-(3-Chloro-4-cyano-phenylamino)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonitrile
CID 9821205
(S)-2-chloro-4-((2-chlorobenzyl)(1-(cyanomethyl)pyrrolidin-3-yl)amino)benzonitrile
CID 44517750
(S)-2-chloro-4-((2-chloro-5-fluorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517778
(S)-2-chloro-4-((2,5-dichlorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45269462
(S)-2-chloro-4-((2-chlorobenzyl)(1-methyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45271113
(S)-2-chloro-4-((1-ethyl-5-oxopyrrolidin-3-yl)(2-methylbenzyl)amino)benzonitrile
CID 45272011
2-((2-chlorobenzyl)(3-chloro-4-cyanophenyl)amino)-N,N-dimethylpropanamide
CID 45272341
(2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 44590651
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidine-1-carboxylate
CID 46224692
(S)-4-((2-bromobenzyl)(1-propionylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 46224706
N-(3-chloro-4-cyanophenyl)-2-pyrrolidin-1-ylacetamide
CID 2463687
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2,3-difluorobenzyl)amino)pyrrolidine-1-carboxylate
CID 24990122

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile (CID 44517777) is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile is CC(C)N1C[C@@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is IWKDSKQEBMNILM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-14(2)25-13-18(10-21(25)27)26(12-16-5-3-4-6-19(16)22)17-8-7-15(11-24)20(23)9-17/h3-9,14,18H,10,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 402.33 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 44517777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).