methyl 4-[[[(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]-2-methoxybenzoate

C33H33Cl2F2N3O4 — CID 53357092

IUPACmethyl 4-[[[(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]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OC
InChIInChI=1S/C33H33Cl2F2N3O4/c1-32(2,3)15-26-33(17-38,22-12-10-19(34)14-24(22)36)27(21-7-6-8-23(35)28(21)37)29(40-26)30(41)39-16-18-9-11-20(31(42)44-5)25(13-18)43-4/h6-14,26-27,29,40H,15-16H2,1-5H3,(H,39,41)/t26-,27-,29+,33-/m0/s1
InChIKeyBBSVGRRRRCLULR-HNZCNSHZSA-N
MW644.55 g/mol
LogP6.70
Rot. Bonds8

About methyl 4-[[[(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]-2-methoxybenzoate

methyl 4-[[[(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]-2-methoxybenzoate (PubChem CID 53357092) has the molecular formula C33H33Cl2F2N3O4 and a molecular weight of 644.55 g/mol. Its IUPAC name is methyl 4-[[[(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]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[[(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]-2-methoxybenzoate
PubChem CID53357092
Molecular FormulaC33H33Cl2F2N3O4
Molecular Weight644.55 g/mol
Exact Mass643.18
IUPAC Namemethyl 4-[[[(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]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OC
InChIInChI=1S/C33H33Cl2F2N3O4/c1-32(2,3)15-26-33(17-38,22-12-10-19(34)14-24(22)36)27(21-7-6-8-23(35)28(21)37)29(40-26)30(41)39-16-18-9-11-20(31(42)44-5)25(13-18)43-4/h6-14,26-27,29,40H,15-16H2,1-5H3,(H,39,41)/t26-,27-,29+,33-/m0/s1
InChIKeyBBSVGRRRRCLULR-HNZCNSHZSA-N
XLogP6.70
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.55
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[(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]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(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]-2-methoxybenzoate?
The IUPAC name of methyl 4-[[[(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]-2-methoxybenzoate (CID 53357092) is methyl 4-[[[(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]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[[[(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]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[[[(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]-2-methoxybenzoate is COC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OC.
What is the InChIKey of methyl 4-[[[(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]-2-methoxybenzoate?
The InChIKey is BBSVGRRRRCLULR-HNZCNSHZSA-N. The full InChI is InChI=1S/C33H33Cl2F2N3O4/c1-32(2,3)15-26-33(17-38,22-12-10-19(34)14-24(22)36)27(21-7-6-8-23(35)28(21)37)29(40-26)30(41)39-16-18-9-11-20(31(42)44-5)25(13-18)43-4/h6-14,26-27,29,40H,15-16H2,1-5H3,(H,39,41)/t26-,27-,29+,33-/m0/s1.
What are the key properties of methyl 4-[[[(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]-2-methoxybenzoate?
methyl 4-[[[(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]-2-methoxybenzoate has a molecular weight of 644.55 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(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]-2-methoxybenzoate is sourced from PubChem (CID 53357092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).