N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C19H16ClF3N4O2S — CID 137223763

IUPACN-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cnc(C(F)(F)F)s3)cc(=O)[nH]2)c1
InChIInChI=1S/C19H16ClF3N4O2S/c1-9(2)17(29)24-7-10-3-4-12(20)11(5-10)16-26-13(6-15(28)27-16)14-8-25-18(30-14)19(21,22)23/h3-6,8-9H,7H2,1-2H3,(H,24,29)(H,26,27,28)
InChIKeyMGWANSLKDFYBAG-UHFFFAOYSA-N
MW456.88 g/mol
LogP4.50
Rot. Bonds5

About N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137223763) has the molecular formula C19H16ClF3N4O2S and a molecular weight of 456.88 g/mol. Its IUPAC name is N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137223763
Molecular FormulaC19H16ClF3N4O2S
Molecular Weight456.88 g/mol
Exact Mass456.06
IUPAC NameN-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cnc(C(F)(F)F)s3)cc(=O)[nH]2)c1
InChIInChI=1S/C19H16ClF3N4O2S/c1-9(2)17(29)24-7-10-3-4-12(20)11(5-10)16-26-13(6-15(28)27-16)14-8-25-18(30-14)19(21,22)23/h3-6,8-9H,7H2,1-2H3,(H,24,29)(H,26,27,28)
InChIKeyMGWANSLKDFYBAG-UHFFFAOYSA-N
XLogP4.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 137223763) is N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cnc(C(F)(F)F)s3)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is MGWANSLKDFYBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2S/c1-9(2)17(29)24-7-10-3-4-12(20)11(5-10)16-26-13(6-15(28)27-16)14-8-25-18(30-14)19(21,22)23/h3-6,8-9H,7H2,1-2H3,(H,24,29)(H,26,27,28).
What are the key properties of N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 456.88 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137223763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).