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

C21H20F3N3O2S — CID 3148131

IUPAC4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide
SMILESO=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)18-14-16(17-8-4-12-29-17)26-20(27-18)30-13-5-9-19(28)25-11-10-15-6-2-1-3-7-15/h1-4,6-8,12,14H,5,9-11,13H2,(H,25,28)
InChIKeyISMVRGZRXPUIDH-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.99
Rot. Bonds9

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

4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide (PubChem CID 3148131) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide
PubChem CID3148131
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide
SMILESO=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)18-14-16(17-8-4-12-29-17)26-20(27-18)30-13-5-9-19(28)25-11-10-15-6-2-1-3-7-15/h1-4,6-8,12,14H,5,9-11,13H2,(H,25,28)
InChIKeyISMVRGZRXPUIDH-UHFFFAOYSA-N
XLogP4.99
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(thiophen-2-ylmethyl)butanamide
CID 2237232
4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide
CID 3148126
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
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 654534
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
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
N-(3,5-dichlorophenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152502
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 2219259
N-(4-ethoxyphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152649

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide (CID 3148131) is 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide is O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1.
What is the InChIKey of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide?
The InChIKey is ISMVRGZRXPUIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c22-21(23,24)18-14-16(17-8-4-12-29-17)26-20(27-18)30-13-5-9-19(28)25-11-10-15-6-2-1-3-7-15/h1-4,6-8,12,14H,5,9-11,13H2,(H,25,28).
What are the key properties of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide?
4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide has a molecular weight of 435.47 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 3148131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).