2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C28H30N4O — CID 10433272

IUPAC2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H30N4O/c1-22-25(13-8-16-30-22)27(21-29)31-17-19-32(20-18-31)28(33)15-14-26(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,16,26-27H,14-15,17-20H2,1H3
InChIKeyOGYVBYBGMVAIEE-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.71
Rot. Bonds7

About 2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10433272) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10433272
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H30N4O/c1-22-25(13-8-16-30-22)27(21-29)31-17-19-32(20-18-31)28(33)15-14-26(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,16,26-27H,14-15,17-20H2,1H3
InChIKeyOGYVBYBGMVAIEE-UHFFFAOYSA-N
XLogP4.71
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10433272) is 2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CCC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is OGYVBYBGMVAIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-22-25(13-8-16-30-22)27(21-29)31-17-19-32(20-18-31)28(33)15-14-26(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,16,26-27H,14-15,17-20H2,1H3.
What are the key properties of 2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 438.58 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-diphenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10433272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).