N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

C32H39Cl2F3N4 — CID 150180240

About N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (PubChem CID 150180240) has the molecular formula C32H39Cl2F3N4 and a molecular weight of 607.59 g/mol. Its IUPAC name is N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
• PubChem CID: 150180240
• Molecular Formula: C32H39Cl2F3N4
• Molecular Weight: 607.59 g/mol
• Exact Mass: 606.25
• IUPAC Name: N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
• SMILES: CCCN(CCN(C)C)c1ccc(C(F)(F)F)c(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1
• InChI: InChI=1S/C32H39Cl2F3N4/c1-4-15-40(19-16-38(2)3)29-13-14-30(32(35,36)37)26(22-29)23-39-17-20-41(21-18-39)31(24-5-9-27(33)10-6-24)25-7-11-28(34)12-8-25/h5-14,22,31H,4,15-21,23H2,1-3H3
• InChIKey: FLGLPYDEOZHSOR-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.59
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?

The IUPAC name of N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (CID 150180240) is N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.

What is the SMILES notation for N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?

The canonical SMILES for N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is CCCN(CCN(C)C)c1ccc(C(F)(F)F)c(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1.

What is the InChIKey of N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?

The InChIKey is FLGLPYDEOZHSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2F3N4/c1-4-15-40(19-16-38(2)3)29-13-14-30(32(35,36)37)26(22-29)23-39-17-20-41(21-18-39)31(24-5-9-27(33)10-6-24)25-7-11-28(34)12-8-25/h5-14,22,31H,4,15-21,23H2,1-3H3.

What are the key properties of N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?

N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine has a molecular weight of 607.59 g/mol, XLogP of 7.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 150180240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).