N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

C21H20F4N2O3S — CID 55782086

IUPACN-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESO=C(CCSc1ccccc1F)Nc1ccc(NC(=O)C2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C21H20F4N2O3S/c22-15-4-1-2-6-18(15)31-11-9-19(28)27-16-8-7-13(12-14(16)21(23,24)25)26-20(29)17-5-3-10-30-17/h1-2,4,6-8,12,17H,3,5,9-11H2,(H,26,29)(H,27,28)
InChIKeyDYHDEKZMQHWXPW-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.08
Rot. Bonds7

About N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (PubChem CID 55782086) has the molecular formula C21H20F4N2O3S and a molecular weight of 456.46 g/mol. Its IUPAC name is N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
PubChem CID55782086
Molecular FormulaC21H20F4N2O3S
Molecular Weight456.46 g/mol
Exact Mass456.11
IUPAC NameN-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESO=C(CCSc1ccccc1F)Nc1ccc(NC(=O)C2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C21H20F4N2O3S/c22-15-4-1-2-6-18(15)31-11-9-19(28)27-16-8-7-13(12-14(16)21(23,24)25)26-20(29)17-5-3-10-30-17/h1-2,4,6-8,12,17H,3,5,9-11H2,(H,26,29)(H,27,28)
InChIKeyDYHDEKZMQHWXPW-UHFFFAOYSA-N
XLogP5.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3,3-diphenylpropanoylamino)-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781955
N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782372
N-[4-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782047
(2R)-N-[4-[(2-methylphenyl)methylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 99782579
N-[4-[(2-fluoro-5-methylphenyl)methylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 166247509
N-[4-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781986
N-[4-[[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782396
N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 78886992
N-[4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 78886392
N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 55782053
N-[3-(3-aminopropanoylamino)-4-ethylphenyl]oxolane-2-carboxamide
CID 82034531
N-[2-(3-aminopropanoylamino)-4-fluorophenyl]oxolane-2-carboxamide
CID 82034303

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (CID 55782086) is N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is O=C(CCSc1ccccc1F)Nc1ccc(NC(=O)C2CCCO2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The InChIKey is DYHDEKZMQHWXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O3S/c22-15-4-1-2-6-18(15)31-11-9-19(28)27-16-8-7-13(12-14(16)21(23,24)25)26-20(29)17-5-3-10-30-17/h1-2,4,6-8,12,17H,3,5,9-11H2,(H,26,29)(H,27,28).
What are the key properties of N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide has a molecular weight of 456.46 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 55782086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).