N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide

C12H12F4N4O — CID 22243620

IUPACN-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESO=C(NC1CN2CCC1C2)c1ncc(F)c(C(F)(F)F)n1
InChIInChI=1S/C12H12F4N4O/c13-7-3-17-10(19-9(7)12(14,15)16)11(21)18-8-5-20-2-1-6(8)4-20/h3,6,8H,1-2,4-5H2,(H,18,21)
InChIKeyBSMOCTWLOOKVDA-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.07
Rot. Bonds2

About N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide

N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 22243620) has the molecular formula C12H12F4N4O and a molecular weight of 304.25 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide
PubChem CID22243620
Molecular FormulaC12H12F4N4O
Molecular Weight304.25 g/mol
Exact Mass304.09
IUPAC NameN-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESO=C(NC1CN2CCC1C2)c1ncc(F)c(C(F)(F)F)n1
InChIInChI=1S/C12H12F4N4O/c13-7-3-17-10(19-9(7)12(14,15)16)11(21)18-8-5-20-2-1-6(8)4-20/h3,6,8H,1-2,4-5H2,(H,18,21)
InChIKeyBSMOCTWLOOKVDA-UHFFFAOYSA-N
XLogP1.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 22243620) is N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide is O=C(NC1CN2CCC1C2)c1ncc(F)c(C(F)(F)F)n1.
What is the InChIKey of N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The InChIKey is BSMOCTWLOOKVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N4O/c13-7-3-17-10(19-9(7)12(14,15)16)11(21)18-8-5-20-2-1-6(8)4-20/h3,6,8H,1-2,4-5H2,(H,18,21).
What are the key properties of N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide?
N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 304.25 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 22243620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).