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

C19H15ClF4N4O2S — CID 137301955

IUPACN-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3nc(C(F)(F)F)cs3)cc(=O)[nH]2)c1F
InChIInChI=1S/C19H15ClF4N4O2S/c1-8(2)17(30)25-6-9-3-4-10(20)14(15(9)21)16-26-11(5-13(29)28-16)18-27-12(7-31-18)19(22,23)24/h3-5,7-8H,6H2,1-2H3,(H,25,30)(H,26,28,29)
InChIKeyDGCXIEBCBIVDHG-UHFFFAOYSA-N
MW474.87 g/mol
LogP4.64
Rot. Bonds5

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

N-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137301955) has the molecular formula C19H15ClF4N4O2S and a molecular weight of 474.87 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137301955
Molecular FormulaC19H15ClF4N4O2S
Molecular Weight474.87 g/mol
Exact Mass474.05
IUPAC NameN-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3nc(C(F)(F)F)cs3)cc(=O)[nH]2)c1F
InChIInChI=1S/C19H15ClF4N4O2S/c1-8(2)17(30)25-6-9-3-4-10(20)14(15(9)21)16-26-11(5-13(29)28-16)18-27-12(7-31-18)19(22,23)24/h3-5,7-8H,6H2,1-2H3,(H,25,30)(H,26,28,29)
InChIKeyDGCXIEBCBIVDHG-UHFFFAOYSA-N
XLogP4.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.87
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 137301955) is N-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3nc(C(F)(F)F)cs3)cc(=O)[nH]2)c1F.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is DGCXIEBCBIVDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N4O2S/c1-8(2)17(30)25-6-9-3-4-10(20)14(15(9)21)16-26-11(5-13(29)28-16)18-27-12(7-31-18)19(22,23)24/h3-5,7-8H,6H2,1-2H3,(H,25,30)(H,26,28,29).
What are the key properties of N-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 474.87 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137301955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).