6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide

C21H18F3N3O3 — CID 146540778

IUPAC6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
SMILESCCC(NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O3/c1-2-16(13-8-10-15(11-9-13)30-21(22,23)24)26-20(29)17-12-18(28)27-19(25-17)14-6-4-3-5-7-14/h3-12,16H,2H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyIVEXCIKTIXVXQG-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.22
Rot. Bonds6

About 6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide

6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide (PubChem CID 146540778) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
PubChem CID146540778
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
SMILESCCC(NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O3/c1-2-16(13-8-10-15(11-9-13)30-21(22,23)24)26-20(29)17-12-18(28)27-19(25-17)14-6-4-3-5-7-14/h3-12,16H,2H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyIVEXCIKTIXVXQG-UHFFFAOYSA-N
XLogP4.22
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982882
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 137126133
2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137160703
2-methoxy-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045845
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137126165
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729
N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982966
N-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982732
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide
CID 137045842
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045761
N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983177
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982704

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide (CID 146540778) is 6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide is CCC(NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is IVEXCIKTIXVXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-2-16(13-8-10-15(11-9-13)30-21(22,23)24)26-20(29)17-12-18(28)27-19(25-17)14-6-4-3-5-7-14/h3-12,16H,2H2,1H3,(H,26,29)(H,25,27,28).
What are the key properties of 6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide?
6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 146540778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).