4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C33H41Cl2N3O — CID 90732198

About 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 90732198) has the molecular formula C33H41Cl2N3O and a molecular weight of 566.62 g/mol. Its IUPAC name is 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 90732198
• Molecular Formula: C33H41Cl2N3O
• Molecular Weight: 566.62 g/mol
• Exact Mass: 565.26
• IUPAC Name: 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)CC1NC(C(=O)NCc2ccc(C(C)(C)C)cc2)C(c2cccc(Cl)c2)C1(N)c1ccc(Cl)cc1
• InChI: InChI=1S/C33H41Cl2N3O/c1-31(2,3)19-27-33(36,24-14-16-25(34)17-15-24)28(22-8-7-9-26(35)18-22)29(38-27)30(39)37-20-21-10-12-23(13-11-21)32(4,5)6/h7-18,27-29,38H,19-20,36H2,1-6H3,(H,37,39)
• InChIKey: CVQXFGHUZUFWPV-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 67.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 90732198) is 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)CC1NC(C(=O)NCc2ccc(C(C)(C)C)cc2)C(c2cccc(Cl)c2)C1(N)c1ccc(Cl)cc1.

What is the InChIKey of 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is CVQXFGHUZUFWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N3O/c1-31(2,3)19-27-33(36,24-14-16-25(34)17-15-24)28(22-8-7-9-26(35)18-22)29(38-27)30(39)37-20-21-10-12-23(13-11-21)32(4,5)6/h7-18,27-29,38H,19-20,36H2,1-6H3,(H,37,39).

What are the key properties of 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 566.62 g/mol, XLogP of 7.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 90732198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).