(3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

C22H24Cl2N2 — CID 129059326

IUPAC(3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)CC1NCC(c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N2/c1-21(2,3)12-20-22(14-25,16-7-9-17(23)10-8-16)19(13-26-20)15-5-4-6-18(24)11-15/h4-11,19-20,26H,12-13H2,1-3H3/t19?,20?,22-/m1/s1
InChIKeyNXJGTGCCIKNFLM-QETWGEEDSA-N
MW387.35 g/mol
LogP5.95
Rot. Bonds3

About (3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

(3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 129059326) has the molecular formula C22H24Cl2N2 and a molecular weight of 387.35 g/mol. Its IUPAC name is (3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
PubChem CID129059326
Molecular FormulaC22H24Cl2N2
Molecular Weight387.35 g/mol
Exact Mass386.13
IUPAC Name(3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)CC1NCC(c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N2/c1-21(2,3)12-20-22(14-25,16-7-9-17(23)10-8-16)19(13-26-20)15-5-4-6-18(24)11-15/h4-11,19-20,26H,12-13H2,1-3H3/t19?,20?,22-/m1/s1
InChIKeyNXJGTGCCIKNFLM-QETWGEEDSA-N
XLogP5.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
CID 57410954
tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 175916101
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(3,3-dimethylbutyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249291
(2S)-4-[(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoic acid
CID 161425179
3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 75096185
5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 67296811
(3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine
CID 129059459
2-[[(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67296921
2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67296981
[(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate
CID 70941698
(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile
CID 158554187
(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 67296819

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (CID 129059326) is (3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is CC(C)(C)CC1NCC(c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is NXJGTGCCIKNFLM-QETWGEEDSA-N. The full InChI is InChI=1S/C22H24Cl2N2/c1-21(2,3)12-20-22(14-25,16-7-9-17(23)10-8-16)19(13-26-20)15-5-4-6-18(24)11-15/h4-11,19-20,26H,12-13H2,1-3H3/t19?,20?,22-/m1/s1.
What are the key properties of (3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
(3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 387.35 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 129059326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).