N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C18H12F3N3O4S — CID 655173

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12F3N3O4S/c19-18(20,21)15-7-11(12-2-1-5-26-12)23-17(24-15)29-8-16(25)22-10-3-4-13-14(6-10)28-9-27-13/h1-7H,8-9H2,(H,22,25)
InChIKeyJCTXSHOFDBGZPQ-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.21
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 655173) has the molecular formula C18H12F3N3O4S and a molecular weight of 423.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID655173
Molecular FormulaC18H12F3N3O4S
Molecular Weight423.37 g/mol
Exact Mass423.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12F3N3O4S/c19-18(20,21)15-7-11(12-2-1-5-26-12)23-17(24-15)29-8-16(25)22-10-3-4-13-14(6-10)28-9-27-13/h1-7H,8-9H2,(H,22,25)
InChIKeyJCTXSHOFDBGZPQ-UHFFFAOYSA-N
XLogP4.21
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-(3-hydroxyphenyl)propa namide
CID 1164836
N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
CID 647220
2-[2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 648793
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 651239
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-p-tolyl-acetamide
CID 993260
N-(3,4-dimethoxyphenyl)-2-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1152513
2-{[4-(2-furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 1152537
N-cyclopentyl-2-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetamide
CID 1152555
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-acetamide
CID 1152569
N-(5-fluoro-2-methylphenyl)-3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
CID 1164822
N-[4-(dimethylamino)phenyl]-3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
CID 1164833
N-(3-fluoro-4-methylphenyl)-3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
CID 1164834

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 655173) is N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is JCTXSHOFDBGZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4S/c19-18(20,21)15-7-11(12-2-1-5-26-12)23-17(24-15)29-8-16(25)22-10-3-4-13-14(6-10)28-9-27-13/h1-7H,8-9H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 423.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 655173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).