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

C19H18F3N7O — CID 90600677

IUPAC1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C19H18F3N7O/c20-19(21,22)14-5-1-2-6-15(14)27-18(30)13-4-3-7-28(9-13)16-8-17(25-11-24-16)29-12-23-10-26-29/h1-2,5-6,8,10-13H,3-4,7,9H2,(H,27,30)
InChIKeyIYSFINITYKIXRE-UHFFFAOYSA-N
MW417.40 g/mol
LogP2.93
Rot. Bonds4

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

1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 90600677) has the molecular formula C19H18F3N7O and a molecular weight of 417.40 g/mol. Its IUPAC name is 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID90600677
Molecular FormulaC19H18F3N7O
Molecular Weight417.40 g/mol
Exact Mass417.15
IUPAC Name1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C19H18F3N7O/c20-19(21,22)14-5-1-2-6-15(14)27-18(30)13-4-3-7-28(9-13)16-8-17(25-11-24-16)29-12-23-10-26-29/h1-2,5-6,8,10-13H,3-4,7,9H2,(H,27,30)
InChIKeyIYSFINITYKIXRE-UHFFFAOYSA-N
XLogP2.93
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-dimethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600664
N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600711
N-cyclopentyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600584
N-[(2,6-difluorophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600867
N-(2-phenoxyethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 71810880
(3R)-1-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 40599471
N-quinolin-6-yl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600858
N-(2-chlorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600326
N-(2-ethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600331
N-[(4-iodophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600709
N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600702
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600754

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 90600677) is 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccccc1C(F)(F)F)C1CCCN(c2cc(-n3cncn3)ncn2)C1.
What is the InChIKey of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is IYSFINITYKIXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O/c20-19(21,22)14-5-1-2-6-15(14)27-18(30)13-4-3-7-28(9-13)16-8-17(25-11-24-16)29-12-23-10-26-29/h1-2,5-6,8,10-13H,3-4,7,9H2,(H,27,30).
What are the key properties of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 417.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 90600677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).