4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide

C17H20F3N3O3S — CID 3148126

IUPAC4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide
SMILESCOCC(C)NC(=O)CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H20F3N3O3S/c1-11(10-25-2)21-15(24)6-4-8-27-16-22-12(13-5-3-7-26-13)9-14(23-16)17(18,19)20/h3,5,7,9,11H,4,6,8,10H2,1-2H3,(H,21,24)
InChIKeyYQQLCKIPIIBSNN-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.78
Rot. Bonds9

About 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide

4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide (PubChem CID 3148126) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide
PubChem CID3148126
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide
SMILESCOCC(C)NC(=O)CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H20F3N3O3S/c1-11(10-25-2)21-15(24)6-4-8-27-16-22-12(13-5-3-7-26-13)9-14(23-16)17(18,19)20/h3,5,7,9,11H,4,6,8,10H2,1-2H3,(H,21,24)
InChIKeyYQQLCKIPIIBSNN-UHFFFAOYSA-N
XLogP3.78
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(thiophen-2-ylmethyl)butanamide
CID 2237232
N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1164861
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride
CID 7017708
N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1164857
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795
N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1164826
4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid
CID 19583085
2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)-N-methylacetamide
CID 15996010
N-(3,5-dichlorophenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152502
2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1152620
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 2219259

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide?
The IUPAC name of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide (CID 3148126) is 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide.
What is the SMILES notation for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide?
The canonical SMILES for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide is COCC(C)NC(=O)CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide?
The InChIKey is YQQLCKIPIIBSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-11(10-25-2)21-15(24)6-4-8-27-16-22-12(13-5-3-7-26-13)9-14(23-16)17(18,19)20/h3,5,7,9,11H,4,6,8,10H2,1-2H3,(H,21,24).
What are the key properties of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide?
4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide has a molecular weight of 403.43 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide is sourced from PubChem (CID 3148126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).