3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile

C27H27N3O — CID 97458587

IUPAC3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
SMILESCc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C27H27N3O/c1-20-11-12-21(2)25(17-20)26(23-8-4-3-5-9-23)29-13-15-30(16-14-29)27(31)24-10-6-7-22(18-24)19-28/h3-12,17-18,26H,13-16H2,1-2H3/t26-/m0/s1
InChIKeyNBSGTWLFHANVGK-SANMLTNESA-N
MW409.53 g/mol
LogP4.72
Rot. Bonds4

About 3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile

3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 97458587) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
PubChem CID97458587
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
SMILESCc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C27H27N3O/c1-20-11-12-21(2)25(17-20)26(23-8-4-3-5-9-23)29-13-15-30(16-14-29)27(31)24-10-6-7-22(18-24)19-28/h3-12,17-18,26H,13-16H2,1-2H3/t26-/m0/s1
InChIKeyNBSGTWLFHANVGK-SANMLTNESA-N
XLogP4.72
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458564
3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 46099707
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 91938736
(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
CID 2872605
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 97458570
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 97458548
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 91938721
1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone
CID 97458623
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
2-[4-(3-cyanobenzoyl)piperazin-1-yl]propanamide
CID 110750457

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile (CID 97458587) is 3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile is Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1.
What is the InChIKey of 3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is NBSGTWLFHANVGK-SANMLTNESA-N. The full InChI is InChI=1S/C27H27N3O/c1-20-11-12-21(2)25(17-20)26(23-8-4-3-5-9-23)29-13-15-30(16-14-29)27(31)24-10-6-7-22(18-24)19-28/h3-12,17-18,26H,13-16H2,1-2H3/t26-/m0/s1.
What are the key properties of 3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 409.53 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 97458587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).