4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile

C17H20F3N3O — CID 56827188

IUPAC4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)C(=O)N1CCC(Nc2ccc(C#N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H20F3N3O/c1-11(2)16(24)23-7-5-13(6-8-23)22-15-4-3-12(10-21)9-14(15)17(18,19)20/h3-4,9,11,13,22H,5-8H2,1-2H3
InChIKeyDXIODWIUGCQJCA-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.64
Rot. Bonds3

About 4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile

4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 56827188) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile
PubChem CID56827188
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)C(=O)N1CCC(Nc2ccc(C#N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H20F3N3O/c1-11(2)16(24)23-7-5-13(6-8-23)22-15-4-3-12(10-21)9-14(15)17(18,19)20/h3-4,9,11,13,22H,5-8H2,1-2H3
InChIKeyDXIODWIUGCQJCA-UHFFFAOYSA-N
XLogP3.64
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile (CID 56827188) is 4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile is CC(C)C(=O)N1CCC(Nc2ccc(C#N)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is DXIODWIUGCQJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-11(2)16(24)23-7-5-13(6-8-23)22-15-4-3-12(10-21)9-14(15)17(18,19)20/h3-4,9,11,13,22H,5-8H2,1-2H3.
What are the key properties of 4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile?
4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 339.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56827188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).