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

C21H18F3N3O4 — CID 137160703

IUPAC2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESO=C(NC(CO)c1ccc(OC(F)(F)F)cc1)c1cc(=O)[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)31-15-8-6-14(7-9-15)17(12-28)26-20(30)16-11-19(29)27-18(25-16)10-13-4-2-1-3-5-13/h1-9,11,17,28H,10,12H2,(H,26,30)(H,25,27,29)
InChIKeyGXYSMJNRMHCNJO-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.72
Rot. Bonds7

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

2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137160703) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137160703
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESO=C(NC(CO)c1ccc(OC(F)(F)F)cc1)c1cc(=O)[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)31-15-8-6-14(7-9-15)17(12-28)26-20(30)16-11-19(29)27-18(25-16)10-13-4-2-1-3-5-13/h1-9,11,17,28H,10,12H2,(H,26,30)(H,25,27,29)
InChIKeyGXYSMJNRMHCNJO-UHFFFAOYSA-N
XLogP2.72
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 146540778
2-methoxy-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045845
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 137126133
2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 136983071
N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137160704
2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045789
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(trifluoromethoxy)benzamide
CID 110001668
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
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137126165
N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126254
2-methyl-6-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-4-carboxamide
CID 144874262
2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid
CID 136705602

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 137160703) is 2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide is O=C(NC(CO)c1ccc(OC(F)(F)F)cc1)c1cc(=O)[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is GXYSMJNRMHCNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c22-21(23,24)31-15-8-6-14(7-9-15)17(12-28)26-20(30)16-11-19(29)27-18(25-16)10-13-4-2-1-3-5-13/h1-9,11,17,28H,10,12H2,(H,26,30)(H,25,27,29).
What are the key properties of 2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137160703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).