4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile

C24H30F3N5 — CID 166628704

IUPAC4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile
SMILESCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C24H30F3N5/c1-29(2)10-11-30(3)23-7-4-19(17-28)20(16-23)18-31-12-14-32(15-13-31)22-8-5-21(6-9-22)24(25,26)27/h4-9,16H,10-15,18H2,1-3H3
InChIKeyZWFAYFSAJNDZTP-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.90
Rot. Bonds7

About 4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile

4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 166628704) has the molecular formula C24H30F3N5 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID166628704
Molecular FormulaC24H30F3N5
Molecular Weight445.53 g/mol
Exact Mass445.25
IUPAC Name4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile
SMILESCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C24H30F3N5/c1-29(2)10-11-30(3)23-7-4-19(17-28)20(16-23)18-31-12-14-32(15-13-31)22-8-5-21(6-9-22)24(25,26)27/h4-9,16H,10-15,18H2,1-3H3
InChIKeyZWFAYFSAJNDZTP-UHFFFAOYSA-N
XLogP3.90
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile (CID 166628704) is 4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile is CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is ZWFAYFSAJNDZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5/c1-29(2)10-11-30(3)23-7-4-19(17-28)20(16-23)18-31-12-14-32(15-13-31)22-8-5-21(6-9-22)24(25,26)27/h4-9,16H,10-15,18H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile?
4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 445.53 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 166628704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).