methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate

C32H31Cl2F2N3O3 — CID 51353870

IUPACmethyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C32H31Cl2F2N3O3/c1-31(2,3)15-21-17-39(30(41)38-16-19-8-10-20(11-9-19)29(40)42-4)28(23-6-5-7-25(34)27(23)36)32(21,18-37)24-13-12-22(33)14-26(24)35/h5-14,21,28H,15-17H2,1-4H3,(H,38,41)/t21-,28-,32-/m1/s1
InChIKeyPCSBMFUPQTUDTN-NTYRGRDKSA-N
MW614.52 g/mol
LogP7.84
Rot. Bonds6

About methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate

methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate (PubChem CID 51353870) has the molecular formula C32H31Cl2F2N3O3 and a molecular weight of 614.52 g/mol. Its IUPAC name is methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate
PubChem CID51353870
Molecular FormulaC32H31Cl2F2N3O3
Molecular Weight614.52 g/mol
Exact Mass613.17
IUPAC Namemethyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C32H31Cl2F2N3O3/c1-31(2,3)15-21-17-39(30(41)38-16-19-8-10-20(11-9-19)29(40)42-4)28(23-6-5-7-25(34)27(23)36)32(21,18-37)24-13-12-22(33)14-26(24)35/h5-14,21,28H,15-17H2,1-4H3,(H,38,41)/t21-,28-,32-/m1/s1
InChIKeyPCSBMFUPQTUDTN-NTYRGRDKSA-N
XLogP7.84
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.52
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate (CID 51353870) is methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1.
What is the InChIKey of methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate?
The InChIKey is PCSBMFUPQTUDTN-NTYRGRDKSA-N. The full InChI is InChI=1S/C32H31Cl2F2N3O3/c1-31(2,3)15-21-17-39(30(41)38-16-19-8-10-20(11-9-19)29(40)42-4)28(23-6-5-7-25(34)27(23)36)32(21,18-37)24-13-12-22(33)14-26(24)35/h5-14,21,28H,15-17H2,1-4H3,(H,38,41)/t21-,28-,32-/m1/s1.
What are the key properties of methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate?
methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate has a molecular weight of 614.52 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 51353870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).