3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile

C25H22BrN3O — CID 46099707

IUPAC3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C25H22BrN3O/c26-23-11-9-21(10-12-23)24(20-6-2-1-3-7-20)28-13-15-29(16-14-28)25(30)22-8-4-5-19(17-22)18-27/h1-12,17,24H,13-16H2
InChIKeyDAGNUVWKPGIUTQ-UHFFFAOYSA-N
MW460.38 g/mol
LogP4.87
Rot. Bonds4

About 3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile

3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 46099707) has the molecular formula C25H22BrN3O and a molecular weight of 460.38 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
PubChem CID46099707
Molecular FormulaC25H22BrN3O
Molecular Weight460.38 g/mol
Exact Mass459.09
IUPAC Name3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C25H22BrN3O/c26-23-11-9-21(10-12-23)24(20-6-2-1-3-7-20)28-13-15-29(16-14-28)25(30)22-8-4-5-19(17-22)18-27/h1-12,17,24H,13-16H2
InChIKeyDAGNUVWKPGIUTQ-UHFFFAOYSA-N
XLogP4.87
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92769784
(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
CID 2872605
3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458587
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46100068
2-[4-(3-cyanobenzoyl)piperazin-1-yl]propanamide
CID 110750457
(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92769177
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 92771946
(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone
CID 9337184
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile (CID 46099707) is 3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is DAGNUVWKPGIUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O/c26-23-11-9-21(10-12-23)24(20-6-2-1-3-7-20)28-13-15-29(16-14-28)25(30)22-8-4-5-19(17-22)18-27/h1-12,17,24H,13-16H2.
What are the key properties of 3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 460.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 46099707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).