(2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile

C35H45Cl2F3N4O4S — CID 157173571

IUPAC(2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
SMILESCCCCCCCCCCNC1(C#N)CC1.O=C(O)[C@H]1CC(S(=O)(=O)c2ccccc2Cl)CN1C=C(NCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2F3N2O4S.C14H26N2/c22-14-7-5-13(6-8-14)17(27-12-21(24,25)26)11-28-10-15(9-18(28)20(29)30)33(31,32)19-4-2-1-3-16(19)23;1-2-3-4-5-6-7-8-9-12-16-14(13-15)10-11-14/h1-8,11,15,18,27H,9-10,12H2,(H,29,30);16H,2-12H2,1H3/t15?,18-;/m1./s1
InChIKeyANTDUKWINUMCLB-RUMBQWAVSA-N
MW745.74 g/mol
LogP8.22
Rot. Bonds17

About (2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile

(2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile (PubChem CID 157173571) has the molecular formula C35H45Cl2F3N4O4S and a molecular weight of 745.74 g/mol. Its IUPAC name is (2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
PubChem CID157173571
Molecular FormulaC35H45Cl2F3N4O4S
Molecular Weight745.74 g/mol
Exact Mass744.25
IUPAC Name(2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
SMILESCCCCCCCCCCNC1(C#N)CC1.O=C(O)[C@H]1CC(S(=O)(=O)c2ccccc2Cl)CN1C=C(NCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2F3N2O4S.C14H26N2/c22-14-7-5-13(6-8-14)17(27-12-21(24,25)26)11-28-10-15(9-18(28)20(29)30)33(31,32)19-4-2-1-3-16(19)23;1-2-3-4-5-6-7-8-9-12-16-14(13-15)10-11-14/h1-8,11,15,18,27H,9-10,12H2,(H,29,30);16H,2-12H2,1H3/t15?,18-;/m1./s1
InChIKeyANTDUKWINUMCLB-RUMBQWAVSA-N
XLogP8.22
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.74
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-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

1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 160973321
propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 163635494
(2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
CID 159406583
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
(2S,4R)-N-(1-cyanocyclopropyl)-1-formyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543583
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
(3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 160635221
2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid
CID 121281660
1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 75600747
(1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
CID 162197521
(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 57335048
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543474

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?
The IUPAC name of (2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile (CID 157173571) is (2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile.
What is the SMILES notation for (2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?
The canonical SMILES for (2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile is CCCCCCCCCCNC1(C#N)CC1.O=C(O)[C@H]1CC(S(=O)(=O)c2ccccc2Cl)CN1C=C(NCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?
The InChIKey is ANTDUKWINUMCLB-RUMBQWAVSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O4S.C14H26N2/c22-14-7-5-13(6-8-14)17(27-12-21(24,25)26)11-28-10-15(9-18(28)20(29)30)33(31,32)19-4-2-1-3-16(19)23;1-2-3-4-5-6-7-8-9-12-16-14(13-15)10-11-14/h1-8,11,15,18,27H,9-10,12H2,(H,29,30);16H,2-12H2,1H3/t15?,18-;/m1./s1.
What are the key properties of (2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?
(2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile has a molecular weight of 745.74 g/mol, XLogP of 8.22, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile is sourced from PubChem (CID 157173571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).