(4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide

C34H40Cl2F2N2O2 — CID 166786595

About (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide

(4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide (PubChem CID 166786595) has the molecular formula C34H40Cl2F2N2O2 and a molecular weight of 617.61 g/mol. Its IUPAC name is (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 166786595
• Molecular Formula: C34H40Cl2F2N2O2
• Molecular Weight: 617.61 g/mol
• Exact Mass: 616.24
• IUPAC Name: (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide
• SMILES: COc1cc(C(C)(C)C)ccc1NC(=O)C1NC(CC(C)(C)C)[C@](C)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C34H40Cl2F2N2O2/c1-32(2,3)18-27-34(7,22-14-13-20(35)17-24(22)37)28(21-10-9-11-23(36)29(21)38)30(40-27)31(41)39-25-15-12-19(33(4,5)6)16-26(25)42-8/h9-17,27-28,30,40H,18H2,1-8H3,(H,39,41)/t27?,28?,30?,34-/m0/s1
• InChIKey: LJQRGAWYRRTTBL-KHGPHASUSA-N
• XLogP: 9.03
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide (CID 166786595) is (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide is COc1cc(C(C)(C)C)ccc1NC(=O)C1NC(CC(C)(C)C)[C@](C)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F.

What is the InChIKey of (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide?

The InChIKey is LJQRGAWYRRTTBL-KHGPHASUSA-N. The full InChI is InChI=1S/C34H40Cl2F2N2O2/c1-32(2,3)18-27-34(7,22-14-13-20(35)17-24(22)37)28(21-10-9-11-23(36)29(21)38)30(40-27)31(41)39-25-15-12-19(33(4,5)6)16-26(25)42-8/h9-17,27-28,30,40H,18H2,1-8H3,(H,39,41)/t27?,28?,30?,34-/m0/s1.

What are the key properties of (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide?

(4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide has a molecular weight of 617.61 g/mol, XLogP of 9.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(4-tert-butyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166786595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).