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

C16H14F5N3O3S — CID 17024353

IUPACN-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCOc1cc(NC(=O)CSc2nccc(C(F)(F)F)n2)ccc1OC(F)F
InChIInChI=1S/C16H14F5N3O3S/c1-2-26-11-7-9(3-4-10(11)27-14(17)18)23-13(25)8-28-15-22-6-5-12(24-15)16(19,20)21/h3-7,14H,2,8H2,1H3,(H,23,25)
InChIKeyYNPBULLNPGHSPG-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.23
Rot. Bonds8

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

N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 17024353) has the molecular formula C16H14F5N3O3S and a molecular weight of 423.36 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID17024353
Molecular FormulaC16H14F5N3O3S
Molecular Weight423.36 g/mol
Exact Mass423.07
IUPAC NameN-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCOc1cc(NC(=O)CSc2nccc(C(F)(F)F)n2)ccc1OC(F)F
InChIInChI=1S/C16H14F5N3O3S/c1-2-26-11-7-9(3-4-10(11)27-14(17)18)23-13(25)8-28-15-22-6-5-12(24-15)16(19,20)21/h3-7,14H,2,8H2,1H3,(H,23,25)
InChIKeyYNPBULLNPGHSPG-UHFFFAOYSA-N
XLogP4.23
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.23
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-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 17024353) is N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CCOc1cc(NC(=O)CSc2nccc(C(F)(F)F)n2)ccc1OC(F)F.
What is the InChIKey of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is YNPBULLNPGHSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N3O3S/c1-2-26-11-7-9(3-4-10(11)27-14(17)18)23-13(25)8-28-15-22-6-5-12(24-15)16(19,20)21/h3-7,14H,2,8H2,1H3,(H,23,25).
What are the key properties of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 423.36 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 17024353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).