2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile

C31H35F2N5 — CID 150602028

IUPAC2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2ccc(C#N)c(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)CC1
InChIInChI=1S/C31H35F2N5/c1-35-13-2-14-37(18-15-35)30-12-7-26(22-34)27(21-30)23-36-16-19-38(20-17-36)31(24-3-8-28(32)9-4-24)25-5-10-29(33)11-6-25/h3-12,21,31H,2,13-20,23H2,1H3
InChIKeyISBMZADUBPHPBL-UHFFFAOYSA-N
MW515.65 g/mol
LogP4.89
Rot. Bonds6

About 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile

2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile (PubChem CID 150602028) has the molecular formula C31H35F2N5 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
PubChem CID150602028
Molecular FormulaC31H35F2N5
Molecular Weight515.65 g/mol
Exact Mass515.29
IUPAC Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2ccc(C#N)c(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)CC1
InChIInChI=1S/C31H35F2N5/c1-35-13-2-14-37(18-15-35)30-12-7-26(22-34)27(21-30)23-36-16-19-38(20-17-36)31(24-3-8-28(32)9-4-24)25-5-10-29(33)11-6-25/h3-12,21,31H,2,13-20,23H2,1H3
InChIKeyISBMZADUBPHPBL-UHFFFAOYSA-N
XLogP4.89
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144497
2-[[4-[Bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 151026408
Hcv-IN-34
CID 151869057
1-[3-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane
CID 152660561
{3-[3,5-Dimethyl-4-(3-phenyl-propyl)-piperazin-1-yl]-propyl}-bis-(4-fluoro-phenyl)-amine
CID 44321621
4-[2-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propyl]phenyl]-N,N-dimethylaniline
CID 44423471
(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]pyrrolidin-3-amine
CID 137631625
(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
CID 137638056
1-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 137639788
1-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperidine-4-carbonitrile
CID 137655692
N-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]-N,1-dimethylpiperidin-4-amine
CID 137659477
4-[2-(Dimethylamino)ethyl-methylamino]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzonitrile
CID 156012228

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile (CID 150602028) is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile is CN1CCCN(c2ccc(C#N)c(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)CC1.
What is the InChIKey of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is ISBMZADUBPHPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5/c1-35-13-2-14-37(18-15-35)30-12-7-26(22-34)27(21-30)23-36-16-19-38(20-17-36)31(24-3-8-28(32)9-4-24)25-5-10-29(33)11-6-25/h3-12,21,31H,2,13-20,23H2,1H3.
What are the key properties of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 515.65 g/mol, XLogP of 4.89, 6 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-(4-methyl-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 150602028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).