methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate

C30H31Cl2F2N3O3 — CID 77445629

About methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate

methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 77445629) has the molecular formula C30H31Cl2F2N3O3 and a molecular weight of 590.50 g/mol. Its IUPAC name is methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
• PubChem CID: 77445629
• Molecular Formula: C30H31Cl2F2N3O3
• Molecular Weight: 590.50 g/mol
• Exact Mass: 589.17
• IUPAC Name: methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C2NC(CC(C)(C)C)C(N)(c3ccc(Cl)cc3F)C2c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C30H31Cl2F2N3O3/c1-29(2,3)15-24-30(35,20-11-8-18(31)14-23(20)34)25(17-7-12-22(33)21(32)13-17)26(37-24)27(38)36-19-9-5-16(6-10-19)28(39)40-4/h5-14,24-26,37H,15,35H2,1-4H3,(H,36,38)
• InChIKey: ASHATWKLMHNDAR-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.50
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate?

The IUPAC name of methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate (CID 77445629) is methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate?

The canonical SMILES for methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2NC(CC(C)(C)C)C(N)(c3ccc(Cl)cc3F)C2c2ccc(F)c(Cl)c2)cc1.

What is the InChIKey of methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate?

The InChIKey is ASHATWKLMHNDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F2N3O3/c1-29(2,3)15-24-30(35,20-11-8-18(31)14-23(20)34)25(17-7-12-22(33)21(32)13-17)26(37-24)27(38)36-19-9-5-16(6-10-19)28(39)40-4/h5-14,24-26,37H,15,35H2,1-4H3,(H,36,38).

What are the key properties of methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate?

methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 590.50 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 77445629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).