N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

C14H6F9N3O — CID 10525196

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C14H6F9N3O/c15-12(16,17)7-1-8(13(18,19)20)3-9(2-7)26-10(27)6-4-24-11(25-5-6)14(21,22)23/h1-5H,(H,26,27)
InChIKeyMKPSNGLZOZKPDK-UHFFFAOYSA-N
MW403.20 g/mol
LogP4.79
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10525196) has the molecular formula C14H6F9N3O and a molecular weight of 403.20 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10525196
Molecular FormulaC14H6F9N3O
Molecular Weight403.20 g/mol
Exact Mass403.04
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C14H6F9N3O/c15-12(16,17)7-1-8(13(18,19)20)3-9(2-7)26-10(27)6-4-24-11(25-5-6)14(21,22)23/h1-5H,(H,26,27)
InChIKeyMKPSNGLZOZKPDK-UHFFFAOYSA-N
XLogP4.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10525196) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is MKPSNGLZOZKPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F9N3O/c15-12(16,17)7-1-8(13(18,19)20)3-9(2-7)26-10(27)6-4-24-11(25-5-6)14(21,22)23/h1-5H,(H,26,27).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 403.20 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10525196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).