methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C32H40Cl2F2N2O3 — CID 123462339

IUPACmethyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)C2NC(CC(C)(C)C)C(C)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C32H40Cl2F2N2O3/c1-31(2,3)16-25-32(4,22-14-13-20(33)15-24(22)35)26(21-7-6-8-23(34)27(21)36)28(38-25)29(39)37-17-18-9-11-19(12-10-18)30(40)41-5/h6-8,13-15,18-19,25-26,28,38H,9-12,16-17H2,1-5H3,(H,37,39)
InChIKeyJXIKIBKQEBAATI-UHFFFAOYSA-N
MW609.59 g/mol
LogP7.19
Rot. Bonds7

About methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 123462339) has the molecular formula C32H40Cl2F2N2O3 and a molecular weight of 609.59 g/mol. Its IUPAC name is methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID123462339
Molecular FormulaC32H40Cl2F2N2O3
Molecular Weight609.59 g/mol
Exact Mass608.24
IUPAC Namemethyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)C2NC(CC(C)(C)C)C(C)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C32H40Cl2F2N2O3/c1-31(2,3)16-25-32(4,22-14-13-20(33)15-24(22)35)26(21-7-6-8-23(34)27(21)36)28(38-25)29(39)37-17-18-9-11-19(12-10-18)30(40)41-5/h6-8,13-15,18-19,25-26,28,38H,9-12,16-17H2,1-5H3,(H,37,39)
InChIKeyJXIKIBKQEBAATI-UHFFFAOYSA-N
XLogP7.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate 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-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid
CID 129059724
(4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide
CID 166786595
methyl 2-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 172731255
(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-(ethylcarbamoyl)-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide
CID 174372473
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide
CID 123258361
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59385503
methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate
CID 77445534
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 68619045
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid
CID 167188255
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 123845157
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249410
N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 123462339) is methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)C2NC(CC(C)(C)C)C(C)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)CC1.
What is the InChIKey of methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is JXIKIBKQEBAATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2F2N2O3/c1-31(2,3)16-25-32(4,22-14-13-20(33)15-24(22)35)26(21-7-6-8-23(34)27(21)36)28(38-25)29(39)37-17-18-9-11-19(12-10-18)30(40)41-5/h6-8,13-15,18-19,25-26,28,38H,9-12,16-17H2,1-5H3,(H,37,39).
What are the key properties of methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 609.59 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123462339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).