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]-2-fluorobenzoate

C32H30Cl2F3N3O3 — CID 51354170

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]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1F
InChIInChI=1S/C32H30Cl2F3N3O3/c1-31(2,3)14-19-16-40(30(42)39-15-18-8-10-21(25(35)12-18)29(41)43-4)28(22-6-5-7-24(34)27(22)37)32(19,17-38)23-11-9-20(33)13-26(23)36/h5-13,19,28H,14-16H2,1-4H3,(H,39,42)/t19-,28-,32-/m1/s1
InChIKeyVXOFFEUYVBBRAE-KFTYYEIZSA-N
MW632.51 g/mol
LogP7.98
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]-2-fluorobenzoate

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]-2-fluorobenzoate (PubChem CID 51354170) has the molecular formula C32H30Cl2F3N3O3 and a molecular weight of 632.51 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]-2-fluorobenzoate.

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]-2-fluorobenzoate
PubChem CID51354170
Molecular FormulaC32H30Cl2F3N3O3
Molecular Weight632.51 g/mol
Exact Mass631.16
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]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1F
InChIInChI=1S/C32H30Cl2F3N3O3/c1-31(2,3)14-19-16-40(30(42)39-15-18-8-10-21(25(35)12-18)29(41)43-4)28(22-6-5-7-24(34)27(22)37)32(19,17-38)23-11-9-20(33)13-26(23)36/h5-13,19,28H,14-16H2,1-4H3,(H,39,42)/t19-,28-,32-/m1/s1
InChIKeyVXOFFEUYVBBRAE-KFTYYEIZSA-N
XLogP7.98
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.51
LogP ≤ 57.98
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]-2-fluorobenzoate with MolForge

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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]-2-fluorobenzoate?
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]-2-fluorobenzoate (CID 51354170) 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]-2-fluorobenzoate.
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]-2-fluorobenzoate?
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]-2-fluorobenzoate is COC(=O)c1ccc(CNC(=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-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]-2-fluorobenzoate?
The InChIKey is VXOFFEUYVBBRAE-KFTYYEIZSA-N. The full InChI is InChI=1S/C32H30Cl2F3N3O3/c1-31(2,3)14-19-16-40(30(42)39-15-18-8-10-21(25(35)12-18)29(41)43-4)28(22-6-5-7-24(34)27(22)37)32(19,17-38)23-11-9-20(33)13-26(23)36/h5-13,19,28H,14-16H2,1-4H3,(H,39,42)/t19-,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]-2-fluorobenzoate?
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]-2-fluorobenzoate has a molecular weight of 632.51 g/mol, XLogP of 7.98, 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]-2-fluorobenzoate is sourced from PubChem (CID 51354170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).