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

C19H17F4N7O — CID 71810832

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C19H17F4N7O/c20-15-2-1-13(7-14(15)19(21,22)23)28-18(31)12-3-5-29(6-4-12)16-8-17(26-10-25-16)30-11-24-9-27-30/h1-2,7-12H,3-6H2,(H,28,31)
InChIKeyYLABYPCGHRSTSW-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.07
Rot. Bonds4

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

N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 71810832) has the molecular formula C19H17F4N7O and a molecular weight of 435.39 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID71810832
Molecular FormulaC19H17F4N7O
Molecular Weight435.39 g/mol
Exact Mass435.14
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C19H17F4N7O/c20-15-2-1-13(7-14(15)19(21,22)23)28-18(31)12-3-5-29(6-4-12)16-8-17(26-10-25-16)30-11-24-9-27-30/h1-2,7-12H,3-6H2,(H,28,31)
InChIKeyYLABYPCGHRSTSW-UHFFFAOYSA-N
XLogP3.07
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 90600327
N-(3-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600324
N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600321
N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810830
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600330
N-(4-chloro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600453
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168682
N-(2-chlorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600326
N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600702
N-[(4-fluorophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600328
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 90600677
N-(2-ethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600331

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 71810832) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is YLABYPCGHRSTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N7O/c20-15-2-1-13(7-14(15)19(21,22)23)28-18(31)12-3-5-29(6-4-12)16-8-17(26-10-25-16)30-11-24-9-27-30/h1-2,7-12H,3-6H2,(H,28,31).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 435.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 71810832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).