4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile

C21H22ClFN2 — CID 129059448

IUPAC4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(CC1NCC(c2cccc(Cl)c2F)C1C#N)c1ccccc1
InChIInChI=1S/C21H22ClFN2/c1-21(2,14-7-4-3-5-8-14)11-19-16(12-24)17(13-25-19)15-9-6-10-18(22)20(15)23/h3-10,16-17,19,25H,11,13H2,1-2H3
InChIKeyLILDNXHPMJQFIU-UHFFFAOYSA-N
MW356.87 g/mol
LogP5.04
Rot. Bonds4

About 4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile

4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 129059448) has the molecular formula C21H22ClFN2 and a molecular weight of 356.87 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile
PubChem CID129059448
Molecular FormulaC21H22ClFN2
Molecular Weight356.87 g/mol
Exact Mass356.15
IUPAC Name4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(CC1NCC(c2cccc(Cl)c2F)C1C#N)c1ccccc1
InChIInChI=1S/C21H22ClFN2/c1-21(2,14-7-4-3-5-8-14)11-19-16(12-24)17(13-25-19)15-9-6-10-18(22)20(15)23/h3-10,16-17,19,25H,11,13H2,1-2H3
InChIKeyLILDNXHPMJQFIU-UHFFFAOYSA-N
XLogP5.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.87
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile 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-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile
CID 129059689
2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile
CID 129059464
3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol
CID 129059515
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile
CID 129059491
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylbut-3-enyl)pyrrolidin-3-amine
CID 129059432
1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide
CID 145381924
1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate
CID 144686450
2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidin-3-amine
CID 129059415
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile
CID 129059735
4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 145021337
3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine
CID 130874669
(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate
CID 87344789

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile (CID 129059448) is 4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile is CC(C)(CC1NCC(c2cccc(Cl)c2F)C1C#N)c1ccccc1.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is LILDNXHPMJQFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2/c1-21(2,14-7-4-3-5-8-14)11-19-16(12-24)17(13-25-19)15-9-6-10-18(22)20(15)23/h3-10,16-17,19,25H,11,13H2,1-2H3.
What are the key properties of 4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile?
4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 356.87 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 129059448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).