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

C20H16F6N4O2S — CID 137301895

IUPAC2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc(-c3nc(C(F)(F)F)cs3)cc(=O)[nH]2)c1
InChIInChI=1S/C20H16F6N4O2S/c1-9(2)17(32)27-7-10-3-4-12(19(21,22)23)11(5-10)16-28-13(6-15(31)30-16)18-29-14(8-33-18)20(24,25)26/h3-6,8-9H,7H2,1-2H3,(H,27,32)(H,28,30,31)
InChIKeyLYBOVYRIUICRPS-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.87
Rot. Bonds5

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

2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 137301895) has the molecular formula C20H16F6N4O2S and a molecular weight of 490.43 g/mol. Its IUPAC name is 2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID137301895
Molecular FormulaC20H16F6N4O2S
Molecular Weight490.43 g/mol
Exact Mass490.09
IUPAC Name2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc(-c3nc(C(F)(F)F)cs3)cc(=O)[nH]2)c1
InChIInChI=1S/C20H16F6N4O2S/c1-9(2)17(32)27-7-10-3-4-12(19(21,22)23)11(5-10)16-28-13(6-15(31)30-16)18-29-14(8-33-18)20(24,25)26/h3-6,8-9H,7H2,1-2H3,(H,27,32)(H,28,30,31)
InChIKeyLYBOVYRIUICRPS-UHFFFAOYSA-N
XLogP4.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 137301895) is 2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc(-c3nc(C(F)(F)F)cs3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is LYBOVYRIUICRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O2S/c1-9(2)17(32)27-7-10-3-4-12(19(21,22)23)11(5-10)16-28-13(6-15(31)30-16)18-29-14(8-33-18)20(24,25)26/h3-6,8-9H,7H2,1-2H3,(H,27,32)(H,28,30,31).
What are the key properties of 2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 490.43 g/mol, XLogP of 4.87, 5 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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 137301895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).