N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide

C19H19F4N3O5 — CID 137029067

IUPACN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide
SMILESCOCC(NC(=O)c1cc(=O)[nH]c(C2CCCO2)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C19H19F4N3O5/c1-29-9-13(10-4-5-14(11(20)7-10)31-19(21,22)23)25-18(28)12-8-16(27)26-17(24-12)15-3-2-6-30-15/h4-5,7-8,13,15H,2-3,6,9H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyMHOBZHKJWVGMSM-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.78
Rot. Bonds7

About N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide

N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide (PubChem CID 137029067) has the molecular formula C19H19F4N3O5 and a molecular weight of 445.37 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide
PubChem CID137029067
Molecular FormulaC19H19F4N3O5
Molecular Weight445.37 g/mol
Exact Mass445.13
IUPAC NameN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide
SMILESCOCC(NC(=O)c1cc(=O)[nH]c(C2CCCO2)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C19H19F4N3O5/c1-29-9-13(10-4-5-14(11(20)7-10)31-19(21,22)23)25-18(28)12-8-16(27)26-17(24-12)15-3-2-6-30-15/h4-5,7-8,13,15H,2-3,6,9H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyMHOBZHKJWVGMSM-UHFFFAOYSA-N
XLogP2.78
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137029079
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide
CID 137045712
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045717
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045768
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide
CID 137045842
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045826
2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 162543213
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-(2-oxopyrrolidin-1-yl)pyrazine-2-carboxamide
CID 122505556
2-methoxy-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045845
2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045789
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 137126133
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide
CID 122505648

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide (CID 137029067) is N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide is COCC(NC(=O)c1cc(=O)[nH]c(C2CCCO2)n1)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide?
The InChIKey is MHOBZHKJWVGMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O5/c1-29-9-13(10-4-5-14(11(20)7-10)31-19(21,22)23)25-18(28)12-8-16(27)26-17(24-12)15-3-2-6-30-15/h4-5,7-8,13,15H,2-3,6,9H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide?
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide has a molecular weight of 445.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137029067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).