propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate

C21H20F3NO4S — CID 25003090

IUPACpropyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CC1CCC2O1
InChIInChI=1S/C21H20F3NO4S/c1-2-9-28-20(27)16-13-10-11-7-8-15(29-11)17(13)30-19(16)25-18(26)12-5-3-4-6-14(12)21(22,23)24/h3-6,11,15H,2,7-10H2,1H3,(H,25,26)
InChIKeyVPSIUJAUHNPPST-UHFFFAOYSA-N
MW439.46 g/mol
LogP5.36
Rot. Bonds5

About propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate

propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate (PubChem CID 25003090) has the molecular formula C21H20F3NO4S and a molecular weight of 439.46 g/mol. Its IUPAC name is propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate
PubChem CID25003090
Molecular FormulaC21H20F3NO4S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Namepropyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CC1CCC2O1
InChIInChI=1S/C21H20F3NO4S/c1-2-9-28-20(27)16-13-10-11-7-8-15(29-11)17(13)30-19(16)25-18(26)12-5-3-4-6-14(12)21(22,23)24/h3-6,11,15H,2,7-10H2,1H3,(H,25,26)
InChIKeyVPSIUJAUHNPPST-UHFFFAOYSA-N
XLogP5.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92768933
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
propyl (6S)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2164339
4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid
CID 69227405
ethyl 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4607737
propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5115374
propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5240392
propyl 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3416916
4,5-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 16775676
ethyl 2-[(2-acetyloxybenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23936155
propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027674
2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 1205487

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate?
The IUPAC name of propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate (CID 25003090) is propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate?
The canonical SMILES for propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate is CCCOC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CC1CCC2O1.
What is the InChIKey of propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate?
The InChIKey is VPSIUJAUHNPPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4S/c1-2-9-28-20(27)16-13-10-11-7-8-15(29-11)17(13)30-19(16)25-18(26)12-5-3-4-6-14(12)21(22,23)24/h3-6,11,15H,2,7-10H2,1H3,(H,25,26).
What are the key properties of propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate?
propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate has a molecular weight of 439.46 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 25003090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).