N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C20H18F3N3O2S — CID 1164857

IUPACN-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCc1ccccc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N3O2S/c1-2-13-6-3-4-7-14(13)24-18(27)9-11-29-19-25-15(16-8-5-10-28-16)12-17(26-19)20(21,22)23/h3-8,10,12H,2,9,11H2,1H3,(H,24,27)
InChIKeyLOSMGXYGWFQNHS-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.44
Rot. Bonds7

About N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1164857) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1164857
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCc1ccccc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N3O2S/c1-2-13-6-3-4-7-14(13)24-18(27)9-11-29-19-25-15(16-8-5-10-28-16)12-17(26-19)20(21,22)23/h3-8,10,12H,2,9,11H2,1H3,(H,24,27)
InChIKeyLOSMGXYGWFQNHS-UHFFFAOYSA-N
XLogP5.44
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1164826
N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1164861
N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 651896
4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid
CID 19583085
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 654534
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride
CID 7017708
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 2219259
4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide
CID 3148131
4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide
CID 3148126
4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 2237232
N-(4-ethoxyphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152649
N-(3,5-dichlorophenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152502

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1164857) is N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CCc1ccccc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1.
What is the InChIKey of N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is LOSMGXYGWFQNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-2-13-6-3-4-7-14(13)24-18(27)9-11-29-19-25-15(16-8-5-10-28-16)12-17(26-19)20(21,22)23/h3-8,10,12H,2,9,11H2,1H3,(H,24,27).
What are the key properties of N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 421.44 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1164857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).