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

C20H16F4N4O4 — CID 137045842

IUPACN-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide
SMILESCOC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccncc2)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C20H16F4N4O4/c1-31-10-15(12-2-3-16(13(21)8-12)32-20(22,23)24)27-19(30)14-9-17(29)28-18(26-14)11-4-6-25-7-5-11/h2-9,15H,10H2,1H3,(H,27,30)(H,26,28,29)/t15-/m1/s1
InChIKeyAAXBHVARUWUXFR-OAHLLOKOSA-N
MW452.36 g/mol
LogP2.99
Rot. Bonds7

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

N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide (PubChem CID 137045842) has the molecular formula C20H16F4N4O4 and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide
PubChem CID137045842
Molecular FormulaC20H16F4N4O4
Molecular Weight452.36 g/mol
Exact Mass452.11
IUPAC NameN-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide
SMILESCOC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccncc2)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C20H16F4N4O4/c1-31-10-15(12-2-3-16(13(21)8-12)32-20(22,23)24)27-19(30)14-9-17(29)28-18(26-14)11-4-6-25-7-5-11/h2-9,15H,10H2,1H3,(H,27,30)(H,26,28,29)/t15-/m1/s1
InChIKeyAAXBHVARUWUXFR-OAHLLOKOSA-N
XLogP2.99
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045826
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-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide
CID 137029067
2-methoxy-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045845
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-(2-oxopyrrolidin-1-yl)pyrazine-2-carboxamide
CID 122505556
6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 146540778
N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 137126116
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982882
2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 162543213

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide (CID 137045842) is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide is COC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccncc2)n1)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is AAXBHVARUWUXFR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H16F4N4O4/c1-31-10-15(12-2-3-16(13(21)8-12)32-20(22,23)24)27-19(30)14-9-17(29)28-18(26-14)11-4-6-25-7-5-11/h2-9,15H,10H2,1H3,(H,27,30)(H,26,28,29)/t15-/m1/s1.
What are the key properties of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide?
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 452.36 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137045842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).