4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide

C29H35Cl2F4N5O2 — CID 75148803

About 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide

4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide (PubChem CID 75148803) has the molecular formula C29H35Cl2F4N5O2 and a molecular weight of 632.53 g/mol. Its IUPAC name is 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide
• PubChem CID: 75148803
• Molecular Formula: C29H35Cl2F4N5O2
• Molecular Weight: 632.53 g/mol
• Exact Mass: 631.21
• IUPAC Name: 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide
• SMILES: CCN(CC)C(=O)N1CCN(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)C(N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1
• InChI: InChI=1S/C29H35Cl2F4N5O2/c1-4-37(5-2)27(41)38-10-12-39(13-11-38)28(42)40-17-21(20-7-9-23(30)24(31)15-20)26(18-40)36(3)16-19-6-8-22(25(32)14-19)29(33,34)35/h6-9,14-15,21,26H,4-5,10-13,16-18H2,1-3H3
• InChIKey: ZFCQWYFSDPLGBN-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 50.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.53
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide?

The IUPAC name of 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide (CID 75148803) is 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)C(N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1.

What is the InChIKey of 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide?

The InChIKey is ZFCQWYFSDPLGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2F4N5O2/c1-4-37(5-2)27(41)38-10-12-39(13-11-38)28(42)40-17-21(20-7-9-23(30)24(31)15-20)26(18-40)36(3)16-19-6-8-22(25(32)14-19)29(33,34)35/h6-9,14-15,21,26H,4-5,10-13,16-18H2,1-3H3.

What are the key properties of 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide?

4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide has a molecular weight of 632.53 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide is sourced from PubChem (CID 75148803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).