N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C15H12F5N3O3S — CID 17024477

IUPACN-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nccc(C(F)(F)F)n2)ccc1OC(F)F
InChIInChI=1S/C15H12F5N3O3S/c1-25-10-6-8(2-3-9(10)26-13(16)17)22-12(24)7-27-14-21-5-4-11(23-14)15(18,19)20/h2-6,13H,7H2,1H3,(H,22,24)
InChIKeyLHTCVKKHWSBSIH-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.84
Rot. Bonds7

About N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 17024477) has the molecular formula C15H12F5N3O3S and a molecular weight of 409.34 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID17024477
Molecular FormulaC15H12F5N3O3S
Molecular Weight409.34 g/mol
Exact Mass409.05
IUPAC NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nccc(C(F)(F)F)n2)ccc1OC(F)F
InChIInChI=1S/C15H12F5N3O3S/c1-25-10-6-8(2-3-9(10)26-13(16)17)22-12(24)7-27-14-21-5-4-11(23-14)15(18,19)20/h2-6,13H,7H2,1H3,(H,22,24)
InChIKeyLHTCVKKHWSBSIH-UHFFFAOYSA-N
XLogP3.84
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 17024477) is N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1cc(NC(=O)CSc2nccc(C(F)(F)F)n2)ccc1OC(F)F.
What is the InChIKey of N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is LHTCVKKHWSBSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N3O3S/c1-25-10-6-8(2-3-9(10)26-13(16)17)22-12(24)7-27-14-21-5-4-11(23-14)15(18,19)20/h2-6,13H,7H2,1H3,(H,22,24).
What are the key properties of N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 409.34 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 17024477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).