4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile

C19H17Cl2N3O — CID 67217969

IUPAC4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
SMILESCN[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O/c1-23-18-11-24(19(25)13-4-2-12(9-22)3-5-13)10-15(18)14-6-7-16(20)17(21)8-14/h2-8,15,18,23H,10-11H2,1H3/t15-,18-/m1/s1
InChIKeyBNRQVESSIDSBJM-CRAIPNDOSA-N
MW374.27 g/mol
LogP3.69
Rot. Bonds3

About 4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile

4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 67217969) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is 4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID67217969
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC Name4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
SMILESCN[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O/c1-23-18-11-24(19(25)13-4-2-12(9-22)3-5-13)10-15(18)14-6-7-16(20)17(21)8-14/h2-8,15,18,23H,10-11H2,1H3/t15-,18-/m1/s1
InChIKeyBNRQVESSIDSBJM-CRAIPNDOSA-N
XLogP3.69
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
CID 69015488
4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 67131449
6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide
CID 67026268
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
CID 143971899
N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-6-(ethoxymethyl)-N-methyl-2H-pyridine-1-carboxamide
CID 67026110
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728972
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728044
6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 67233823
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 163935798
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile
CID 59448290

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile (CID 67217969) is 4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile is CN[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is BNRQVESSIDSBJM-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H17Cl2N3O/c1-23-18-11-24(19(25)13-4-2-12(9-22)3-5-13)10-15(18)14-6-7-16(20)17(21)8-14/h2-8,15,18,23H,10-11H2,1H3/t15-,18-/m1/s1.
What are the key properties of 4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile?
4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 374.27 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 67217969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).