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

C20H13F4N3O3S — CID 1146203

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H13F4N3O3S/c21-12-3-1-11(2-4-12)14-8-17(20(22,23)24)27-19(26-14)31-9-18(28)25-13-5-6-15-16(7-13)30-10-29-15/h1-8H,9-10H2,(H,25,28)
InChIKeyGDWHQXLHDPVNHR-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.76
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1146203) has the molecular formula C20H13F4N3O3S and a molecular weight of 451.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1146203
Molecular FormulaC20H13F4N3O3S
Molecular Weight451.40 g/mol
Exact Mass451.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H13F4N3O3S/c21-12-3-1-11(2-4-12)14-8-17(20(22,23)24)27-19(26-14)31-9-18(28)25-13-5-6-15-16(7-13)30-10-29-15/h1-8H,9-10H2,(H,25,28)
InChIKeyGDWHQXLHDPVNHR-UHFFFAOYSA-N
XLogP4.76
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-Benzo[1,3]dioxol-5-yl-2-(4,6-diamino-pyrimidin-2-ylsulfanyl)-acetamide
CID 2627302
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 1166014
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetamide
CID 1146111
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetamide
CID 1146220
N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152329
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-methoxybenzyl)acetamide
CID 1166044
3-(4-Benzo[1,3]dioxol-5-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-(4-methoxy-benzyl)-propionamide
CID 1166175
N-(benzo[d][1,3]dioxol-5-yl)-2-(quinazolin-4-ylthio)acetamide
CID 2380105
N-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2478444
N-(1,3-benzodioxol-5-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145620
3-(4-Benzo[1,3]dioxol-5-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-(1-phenyl-ethyl)-propionamide
CID 3148306
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1146203) is N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is GDWHQXLHDPVNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O3S/c21-12-3-1-11(2-4-12)14-8-17(20(22,23)24)27-19(26-14)31-9-18(28)25-13-5-6-15-16(7-13)30-10-29-15/h1-8H,9-10H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 451.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1146203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).