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

C20H16F3N3O4S — CID 647220

IUPACN-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
SMILESO=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)17-10-13(14-3-1-7-28-14)25-19(26-17)31-8-2-4-18(27)24-12-5-6-15-16(9-12)30-11-29-15/h1,3,5-7,9-10H,2,4,8,11H2,(H,24,27)
InChIKeyZMBIOAXSLWDDIF-UHFFFAOYSA-N
MW451.43 g/mol
LogP5.00
Rot. Bonds7

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

N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide (PubChem CID 647220) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
PubChem CID647220
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
SMILESO=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)17-10-13(14-3-1-7-28-14)25-19(26-17)31-8-2-4-18(27)24-12-5-6-15-16(9-12)30-11-29-15/h1,3,5-7,9-10H,2,4,8,11H2,(H,24,27)
InChIKeyZMBIOAXSLWDDIF-UHFFFAOYSA-N
XLogP5.00
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-(3-hydroxyphenyl)propa namide
CID 1164836
2-[2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 648793
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-propionamide
CID 649170
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 651239
N-Benzo[1,3]dioxol-5-yl-2-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 655173
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide (CID 647220) is N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide is O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The InChIKey is ZMBIOAXSLWDDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c21-20(22,23)17-10-13(14-3-1-7-28-14)25-19(26-17)31-8-2-4-18(27)24-12-5-6-15-16(9-12)30-11-29-15/h1,3,5-7,9-10H,2,4,8,11H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide has a molecular weight of 451.43 g/mol, XLogP of 5.00, 7 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)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 647220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).