4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile

C21H17F3N2O2 — CID 133458136

IUPAC4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C21H17F3N2O2/c1-12(27)16-3-2-13(11-25)8-19(16)26-6-4-14(5-7-26)21(28)20-17(23)9-15(22)10-18(20)24/h2-3,8-10,14H,4-7H2,1H3
InChIKeyOVBZNHNYYLHXDM-UHFFFAOYSA-N
MW386.37 g/mol
LogP4.28
Rot. Bonds4

About 4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile

4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile (PubChem CID 133458136) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile
PubChem CID133458136
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC Name4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C21H17F3N2O2/c1-12(27)16-3-2-13(11-25)8-19(16)26-6-4-14(5-7-26)21(28)20-17(23)9-15(22)10-18(20)24/h2-3,8-10,14H,4-7H2,1H3
InChIKeyOVBZNHNYYLHXDM-UHFFFAOYSA-N
XLogP4.28
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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5,7-difluoro-3-methyl-2-[4-(4-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one
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CID 129259187
5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one
CID 129259188
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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile (CID 133458136) is 4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)cc1N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1.
What is the InChIKey of 4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile?
The InChIKey is OVBZNHNYYLHXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c1-12(27)16-3-2-13(11-25)8-19(16)26-6-4-14(5-7-26)21(28)20-17(23)9-15(22)10-18(20)24/h2-3,8-10,14H,4-7H2,1H3.
What are the key properties of 4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile?
4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile has a molecular weight of 386.37 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133458136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).