methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate

C33H31Cl2F3N2O3 — CID 58222868

IUPACmethyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CCC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1F
InChIInChI=1S/C33H31Cl2F3N2O3/c1-32(2,3)16-20-17-40(28(41)13-9-19-8-11-22(26(36)14-19)31(42)43-4)30(23-6-5-7-25(35)29(23)38)33(20,18-39)24-12-10-21(34)15-27(24)37/h5-8,10-12,14-15,20,30H,9,13,16-17H2,1-4H3/t20-,30-,33-/m1/s1
InChIKeyZRRCOKBFTVCHJT-JSSHLTTDSA-N
MW631.52 g/mol
LogP8.23
Rot. Bonds7

About methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate

methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate (PubChem CID 58222868) has the molecular formula C33H31Cl2F3N2O3 and a molecular weight of 631.52 g/mol. Its IUPAC name is methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate
PubChem CID58222868
Molecular FormulaC33H31Cl2F3N2O3
Molecular Weight631.52 g/mol
Exact Mass630.17
IUPAC Namemethyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CCC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1F
InChIInChI=1S/C33H31Cl2F3N2O3/c1-32(2,3)16-20-17-40(28(41)13-9-19-8-11-22(26(36)14-19)31(42)43-4)30(23-6-5-7-25(35)29(23)38)33(20,18-39)24-12-10-21(34)15-27(24)37/h5-8,10-12,14-15,20,30H,9,13,16-17H2,1-4H3/t20-,30-,33-/m1/s1
InChIKeyZRRCOKBFTVCHJT-JSSHLTTDSA-N
XLogP8.23
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.52
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate with MolForge

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Related Compounds

methyl (2R,4aR,5S,8aR)-5-[(Z)-2-chloro-2-(4-methoxycarbonylphenyl)ethenyl]-2-[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-7-methyl-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate
CID 145959015
rac-4-({[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidine-1-carbonyl]amino}-methyl)-benzoic acid methyl ester
CID 51353870
rac-4-({[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidine-1-carbonyl]amino}-methyl)-benzoic acid
CID 51354167
4-({[(2S,3S,4S)-2-(3-Chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidine-1-carbonyl]amino}-methyl)-2-fluoro-benzoic acid methyl ester
CID 51354170
rac-4-({[(2S,3S,4S)-2-(3-Chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidine-1-carbonyl]-amino}-methyl)-2-fluoro-benzoic acid
CID 51354171
4-[[[(2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]-2-fluorobenzoic acid
CID 51354172
rac-3-[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidine-1-carbonyl]-benzoic acid
CID 51354450
rac-4-[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidine-1-carbonyl]-benzoic acid
CID 51354451
rac-4-[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidine-1-carbonyl]-benzamide
CID 51355010
rac-4-{4-[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidin-1-yl]-4-oxo-butyl}-benzoic acid
CID 51355012
4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
CID 51355014
4-({[(2R,3S,4R,5S)-4-(4-Chloro-2-fluoro-phenyl)-3-(3-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-methyl)-2-fluoro-benzoic acid
CID 53357094

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate (CID 58222868) is methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate is COC(=O)c1ccc(CCC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1F.
What is the InChIKey of methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate?
The InChIKey is ZRRCOKBFTVCHJT-JSSHLTTDSA-N. The full InChI is InChI=1S/C33H31Cl2F3N2O3/c1-32(2,3)16-20-17-40(28(41)13-9-19-8-11-22(26(36)14-19)31(42)43-4)30(23-6-5-7-25(35)29(23)38)33(20,18-39)24-12-10-21(34)15-27(24)37/h5-8,10-12,14-15,20,30H,9,13,16-17H2,1-4H3/t20-,30-,33-/m1/s1.
What are the key properties of methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate?
methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate has a molecular weight of 631.52 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzoate is sourced from PubChem (CID 58222868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).