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

C29H31FN4O — CID 10322496

IUPAC2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)C(C)(C)C(F)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31FN4O/c1-22-25(15-10-16-32-22)26(21-31)33-17-19-34(20-18-33)27(35)28(2,3)29(30,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26H,17-20H2,1-3H3
InChIKeyLQRMBTMBFJSWNP-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.04
Rot. Bonds6

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

2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10322496) has the molecular formula C29H31FN4O and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10322496
Molecular FormulaC29H31FN4O
Molecular Weight470.59 g/mol
Exact Mass470.25
IUPAC Name2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)C(C)(C)C(F)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31FN4O/c1-22-25(15-10-16-32-22)26(21-31)33-17-19-34(20-18-33)27(35)28(2,3)29(30,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26H,17-20H2,1-3H3
InChIKeyLQRMBTMBFJSWNP-UHFFFAOYSA-N
XLogP5.04
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10322496) is 2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)C(C)(C)C(F)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is LQRMBTMBFJSWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O/c1-22-25(15-10-16-32-22)26(21-31)33-17-19-34(20-18-33)27(35)28(2,3)29(30,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26H,17-20H2,1-3H3.
What are the key properties of 2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 470.59 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-2,2-dimethyl-3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10322496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).