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

C27H28N4O — CID 10048004

IUPAC2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H28N4O/c1-21-24(13-8-14-29-21)26(20-28)30-15-17-31(18-16-30)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26H,15-19H2,1H3
InChIKeyPHXGHVYEHFIZEC-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.32
Rot. Bonds6

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

2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10048004) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10048004
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H28N4O/c1-21-24(13-8-14-29-21)26(20-28)30-15-17-31(18-16-30)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26H,15-19H2,1H3
InChIKeyPHXGHVYEHFIZEC-UHFFFAOYSA-N
XLogP4.32
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10048004) is 2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is PHXGHVYEHFIZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-21-24(13-8-14-29-21)26(20-28)30-15-17-31(18-16-30)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26H,15-19H2,1H3.
What are the key properties of 2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 424.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10048004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).