N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide

C14H12F3N3O2 — CID 161315130

IUPACN-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ccncn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O2/c1-9(20-13(21)12-6-7-18-8-19-12)10-2-4-11(5-3-10)22-14(15,16)17/h2-9H,1H3,(H,20,21)
InChIKeyVJJWWNZPHGRGMJ-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.87
Rot. Bonds4

About N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide

N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide (PubChem CID 161315130) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
PubChem CID161315130
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC NameN-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ccncn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O2/c1-9(20-13(21)12-6-7-18-8-19-12)10-2-4-11(5-3-10)22-14(15,16)17/h2-9H,1H3,(H,20,21)
InChIKeyVJJWWNZPHGRGMJ-UHFFFAOYSA-N
XLogP2.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropan-2-amine;6-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazine-2-carboxamide
CID 174811433
N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 166408095
2-chloro-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 95241388
N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide
CID 159606767
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137126165
2-methylpropan-2-amine;N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 162622088
tert-butylazanide;N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyrazine-2-carboxamide
CID 162260184
2,4-dimethoxy-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46423703
N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 95153133
N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 39853258
2-(cyclopropanecarbonylamino)-6-methyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 67510555
2-(4-methoxyphenoxy)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 42957035

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide (CID 161315130) is N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide is CC(NC(=O)c1ccncn1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide?
The InChIKey is VJJWWNZPHGRGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-9(20-13(21)12-6-7-18-8-19-12)10-2-4-11(5-3-10)22-14(15,16)17/h2-9H,1H3,(H,20,21).
What are the key properties of N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide?
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide has a molecular weight of 311.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 161315130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).