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

C27H27N3O — CID 97458564

IUPAC4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
SMILESCc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C27H27N3O/c1-20-8-9-21(2)25(18-20)26(23-6-4-3-5-7-23)29-14-16-30(17-15-29)27(31)24-12-10-22(19-28)11-13-24/h3-13,18,26H,14-17H2,1-2H3/t26-/m1/s1
InChIKeyURMRJHDZHJOKQA-AREMUKBSSA-N
MW409.53 g/mol
LogP4.72
Rot. Bonds4

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

4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 97458564) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
PubChem CID97458564
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
SMILESCc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C27H27N3O/c1-20-8-9-21(2)25(18-20)26(23-6-4-3-5-7-23)29-14-16-30(17-15-29)27(31)24-12-10-22(19-28)11-13-24/h3-13,18,26H,14-17H2,1-2H3/t26-/m1/s1
InChIKeyURMRJHDZHJOKQA-AREMUKBSSA-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

3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458587
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 91938736
[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
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
CID 46100480
3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 46099707
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95756685

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile (CID 97458564) is 4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile is Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is URMRJHDZHJOKQA-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27N3O/c1-20-8-9-21(2)25(18-20)26(23-6-4-3-5-7-23)29-14-16-30(17-15-29)27(31)24-12-10-22(19-28)11-13-24/h3-13,18,26H,14-17H2,1-2H3/t26-/m1/s1.
What are the key properties of 4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile?
4-[4-[(R)-(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 4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 97458564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).