4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide

C27H35Cl2F2N3O4 — CID 91351543

About 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide (PubChem CID 91351543) has the molecular formula C27H35Cl2F2N3O4 and a molecular weight of 574.50 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide
• PubChem CID: 91351543
• Molecular Formula: C27H35Cl2F2N3O4
• Molecular Weight: 574.50 g/mol
• Exact Mass: 573.20
• IUPAC Name: 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide
• SMILES: CCC(CCO)CC1NC(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C27H35Cl2F2N3O4/c1-2-15(9-11-35)12-22-27(32,19-7-6-16(28)13-21(19)30)23(18-4-3-5-20(29)24(18)31)25(34-22)26(38)33-10-8-17(37)14-36/h3-7,13,15,17,22-23,25,34-37H,2,8-12,14,32H2,1H3,(H,33,38)
• InChIKey: LOGNMMPHWVASIM-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 127.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide?

The IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide (CID 91351543) is 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide is CCC(CCO)CC1NC(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F.

What is the InChIKey of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide?

The InChIKey is LOGNMMPHWVASIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2F2N3O4/c1-2-15(9-11-35)12-22-27(32,19-7-6-16(28)13-21(19)30)23(18-4-3-5-20(29)24(18)31)25(34-22)26(38)33-10-8-17(37)14-36/h3-7,13,15,17,22-23,25,34-37H,2,8-12,14,32H2,1H3,(H,33,38).

What are the key properties of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide?

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide has a molecular weight of 574.50 g/mol, XLogP of 3.21, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91351543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).