4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

C20H15F7N2O3S — CID 25007403

IUPAC4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCC(F)(F)F)CC1CCC2O1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C20H15F7N2O3S/c21-11-3-1-2-10(20(25,26)27)14(11)17(31)29-18-13(16(30)28-7-19(22,23)24)9-6-8-4-5-12(32-8)15(9)33-18/h1-3,8,12H,4-7H2,(H,28,30)(H,29,31)
InChIKeyVREPFFTWFWYBNO-UHFFFAOYSA-N
MW496.40 g/mol
LogP5.23
Rot. Bonds4

About 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (PubChem CID 25007403) has the molecular formula C20H15F7N2O3S and a molecular weight of 496.40 g/mol. Its IUPAC name is 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
PubChem CID25007403
Molecular FormulaC20H15F7N2O3S
Molecular Weight496.40 g/mol
Exact Mass496.07
IUPAC Name4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCC(F)(F)F)CC1CCC2O1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C20H15F7N2O3S/c21-11-3-1-2-10(20(25,26)27)14(11)17(31)29-18-13(16(30)28-7-19(22,23)24)9-6-8-4-5-12(32-8)15(9)33-18/h1-3,8,12H,4-7H2,(H,28,30)(H,29,31)
InChIKeyVREPFFTWFWYBNO-UHFFFAOYSA-N
XLogP5.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide with MolForge

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Related Compounds

4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
CID 25007404
propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate
CID 25003090
N-(cyclopropylmethyl)-2-fluoro-6-(trifluoromethyl)benzamide
CID 117063447
N-[3-(cyclopropanecarbonyl)-4-methyl-4,6-dihydrothieno[2,3-c]furan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 24772158
2-fluoro-N-(2-methylpropyl)-6-(trifluoromethyl)benzamide
CID 83405796
2-fluoro-N-[3-(furan-2-carbonyl)-4-methyl-4,6-dihydrothieno[2,3-c]furan-2-yl]-6-(trifluoromethyl)benzamide
CID 24772222
N-[3-(azetidine-1-carbonyl)-4-methyl-4,6-dihydrothieno[2,3-c]furan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 24772155
N-[2-(dimethylamino)ethyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 172648766
2,6-difluoro-N-[(2S)-2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]benzamide
CID 125464734
6-tert-butyl-N-ethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2899401
2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 51072699
2-fluoro-6-hydroxy-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103528795

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
The IUPAC name of 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (CID 25007403) is 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
The canonical SMILES for 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is O=C(Nc1sc2c(c1C(=O)NCC(F)(F)F)CC1CCC2O1)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
The InChIKey is VREPFFTWFWYBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F7N2O3S/c21-11-3-1-2-10(20(25,26)27)14(11)17(31)29-18-13(16(30)28-7-19(22,23)24)9-6-8-4-5-12(32-8)15(9)33-18/h1-3,8,12H,4-7H2,(H,28,30)(H,29,31).
What are the key properties of 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide has a molecular weight of 496.40 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 25007403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).