N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine

C24H32ClF3N4 — CID 150485918

IUPACN'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1cc(N2CCN(Cc3cc(N(C)CCN(C)C)ccc3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C24H32ClF3N4/c1-18-15-21(6-8-23(18)25)32-13-11-31(12-14-32)17-19-16-20(30(4)10-9-29(2)3)5-7-22(19)24(26,27)28/h5-8,15-16H,9-14,17H2,1-4H3
InChIKeyHUTZBZVSPCUZPV-UHFFFAOYSA-N
MW469.00 g/mol
LogP4.99
Rot. Bonds7

About N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 150485918) has the molecular formula C24H32ClF3N4 and a molecular weight of 469.00 g/mol. Its IUPAC name is N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID150485918
Molecular FormulaC24H32ClF3N4
Molecular Weight469.00 g/mol
Exact Mass468.23
IUPAC NameN'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1cc(N2CCN(Cc3cc(N(C)CCN(C)C)ccc3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C24H32ClF3N4/c1-18-15-21(6-8-23(18)25)32-13-11-31(12-14-32)17-19-16-20(30(4)10-9-29(2)3)5-7-22(19)24(26,27)28/h5-8,15-16H,9-14,17H2,1-4H3
InChIKeyHUTZBZVSPCUZPV-UHFFFAOYSA-N
XLogP4.99
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 150485918) is N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine is Cc1cc(N2CCN(Cc3cc(N(C)CCN(C)C)ccc3C(F)(F)F)CC2)ccc1Cl.
What is the InChIKey of N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is HUTZBZVSPCUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClF3N4/c1-18-15-21(6-8-23(18)25)32-13-11-31(12-14-32)17-19-16-20(30(4)10-9-29(2)3)5-7-22(19)24(26,27)28/h5-8,15-16H,9-14,17H2,1-4H3.
What are the key properties of N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 469.00 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 150485918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).