2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile

C30H35F2N5 — CID 166631740

IUPAC2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H35F2N5/c1-34(2)14-15-35(3)29-13-8-25(21-33)26(20-29)22-36-16-18-37(19-17-36)30(23-4-9-27(31)10-5-23)24-6-11-28(32)12-7-24/h4-13,20,30H,14-19,22H2,1-3H3
InChIKeyGUBWKTOMKNMZFD-UHFFFAOYSA-N
MW503.64 g/mol
LogP4.74
Rot. Bonds9

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

2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile (PubChem CID 166631740) has the molecular formula C30H35F2N5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
PubChem CID166631740
Molecular FormulaC30H35F2N5
Molecular Weight503.64 g/mol
Exact Mass503.29
IUPAC Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H35F2N5/c1-34(2)14-15-35(3)29-13-8-25(21-33)26(20-29)22-36-16-18-37(19-17-36)30(23-4-9-27(31)10-5-23)24-6-11-28(32)12-7-24/h4-13,20,30H,14-19,22H2,1-3H3
InChIKeyGUBWKTOMKNMZFD-UHFFFAOYSA-N
XLogP4.74
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzenamine, 4,4',4''-methylidynetris[N,N-diethyl-3-methyl-
CID 78234
1-(4-Fluorophenyl)-4-(4-phenylcyclohexyl)piperazine
CID 784317
N-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-N-methylaniline
CID 15093876
1-Naphthalen-2-yl-4-(3-phenyl-propyl)-piperazine
CID 15723887
1-(Biphenyl-2-ylmethyl)-4-phenylpiperazine
CID 71602523
2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144497
Hcv-IN-37
CID 150602028
2-[[4-[Bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 151026408
Hcv-IN-34
CID 151869057
N'-[3-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 152307261
1-[3-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane
CID 152660561
Propanedinitrile, 2-((4-(butyl(2-phenylethyl)amino)-2-methylphenyl)methylene)-
CID 44148995

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile (CID 166631740) is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The canonical SMILES for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile is CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The InChIKey is GUBWKTOMKNMZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5/c1-34(2)14-15-35(3)29-13-8-25(21-33)26(20-29)22-36-16-18-37(19-17-36)30(23-4-9-27(31)10-5-23)24-6-11-28(32)12-7-24/h4-13,20,30H,14-19,22H2,1-3H3.
What are the key properties of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile has a molecular weight of 503.64 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 166631740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).