2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

C23H20F6N4O3 — CID 137301953

IUPAC2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(OCC(F)(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C23H20F6N4O3/c1-12(2)21(35)31-9-13-3-5-16(23(27,28)29)15(7-13)20-32-17(8-18(34)33-20)14-4-6-19(30-10-14)36-11-22(24,25)26/h3-8,10,12H,9,11H2,1-2H3,(H,31,35)(H,32,33,34)
InChIKeyGDSCOGLDKKNMPO-UHFFFAOYSA-N
MW514.43 g/mol
LogP4.73
Rot. Bonds7

About 2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 137301953) has the molecular formula C23H20F6N4O3 and a molecular weight of 514.43 g/mol. Its IUPAC name is 2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID137301953
Molecular FormulaC23H20F6N4O3
Molecular Weight514.43 g/mol
Exact Mass514.14
IUPAC Name2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(OCC(F)(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C23H20F6N4O3/c1-12(2)21(35)31-9-13-3-5-16(23(27,28)29)15(7-13)20-32-17(8-18(34)33-20)14-4-6-19(30-10-14)36-11-22(24,25)26/h3-8,10,12H,9,11H2,1-2H3,(H,31,35)(H,32,33,34)
InChIKeyGDSCOGLDKKNMPO-UHFFFAOYSA-N
XLogP4.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137301987
2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301881
4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 150104147
N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301823
N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137301917
N-[[4-chloro-3-[4-[4-(difluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223794
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide
CID 137223816
N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301908
N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide
CID 162571228
N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 146434888
5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide
CID 175210073
N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 145302672

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 137301953) is 2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(OCC(F)(F)F)nc3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is GDSCOGLDKKNMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O3/c1-12(2)21(35)31-9-13-3-5-16(23(27,28)29)15(7-13)20-32-17(8-18(34)33-20)14-4-6-19(30-10-14)36-11-22(24,25)26/h3-8,10,12H,9,11H2,1-2H3,(H,31,35)(H,32,33,34).
What are the key properties of 2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 514.43 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 137301953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).