N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide

C13H14F4N4O — CID 22243289

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(C(F)(F)F)c(F)n1
InChIInChI=1S/C13H14F4N4O/c14-10-8(13(15,16)17)5-18-11(20-10)12(22)19-9-6-21-3-1-7(9)2-4-21/h5,7,9H,1-4,6H2,(H,19,22)
InChIKeyJHNVGXJDKDSLSP-UHFFFAOYSA-N
MW318.27 g/mol
LogP1.46
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 22243289) has the molecular formula C13H14F4N4O and a molecular weight of 318.27 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide
PubChem CID22243289
Molecular FormulaC13H14F4N4O
Molecular Weight318.27 g/mol
Exact Mass318.11
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(C(F)(F)F)c(F)n1
InChIInChI=1S/C13H14F4N4O/c14-10-8(13(15,16)17)5-18-11(20-10)12(22)19-9-6-21-3-1-7(9)2-4-21/h5,7,9H,1-4,6H2,(H,19,22)
InChIKeyJHNVGXJDKDSLSP-UHFFFAOYSA-N
XLogP1.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide (CID 22243289) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide is O=C(NC1CN2CCC1CC2)c1ncc(C(F)(F)F)c(F)n1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide?
The InChIKey is JHNVGXJDKDSLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4O/c14-10-8(13(15,16)17)5-18-11(20-10)12(22)19-9-6-21-3-1-7(9)2-4-21/h5,7,9H,1-4,6H2,(H,19,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 318.27 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 22243289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).