1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

C20H23F3N4O — CID 648377

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1cc(C)nc(N2CCCC(C(=O)NCc3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C20H23F3N4O/c1-13-9-14(2)26-19(25-13)27-8-4-6-16(12-27)18(28)24-11-15-5-3-7-17(10-15)20(21,22)23/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3,(H,24,28)
InChIKeyBLDGZOWVLZWNSE-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.65
Rot. Bonds4

About 1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 648377) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID648377
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1cc(C)nc(N2CCCC(C(=O)NCc3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C20H23F3N4O/c1-13-9-14(2)26-19(25-13)27-8-4-6-16(12-27)18(28)24-11-15-5-3-7-17(10-15)20(21,22)23/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3,(H,24,28)
InChIKeyBLDGZOWVLZWNSE-UHFFFAOYSA-N
XLogP3.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 648377) is 1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is Cc1cc(C)nc(N2CCCC(C(=O)NCc3cccc(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is BLDGZOWVLZWNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-13-9-14(2)26-19(25-13)27-8-4-6-16(12-27)18(28)24-11-15-5-3-7-17(10-15)20(21,22)23/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3,(H,24,28).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 648377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).