ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C38H32F6N2O6 — CID 161116359

IUPACethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCCOC(=O)C1(NC(=O)c2ccccc2C(F)(F)F)Cc2ccccc2C1.O=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3NO3.C18H14F3NO3/c1-2-27-18(26)19(11-13-7-3-4-8-14(13)12-19)24-17(25)15-9-5-6-10-16(15)20(21,22)23;19-18(20,21)14-8-4-3-7-13(14)15(23)22-17(16(24)25)9-11-5-1-2-6-12(11)10-17/h3-10H,2,11-12H2,1H3,(H,24,25);1-8H,9-10H2,(H,22,23)(H,24,25)
InChIKeyUKJFRTHBUTYZOD-UHFFFAOYSA-N
MW726.67 g/mol
LogP6.59
Rot. Bonds7

About ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 161116359) has the molecular formula C38H32F6N2O6 and a molecular weight of 726.67 g/mol. Its IUPAC name is ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID161116359
Molecular FormulaC38H32F6N2O6
Molecular Weight726.67 g/mol
Exact Mass726.22
IUPAC Nameethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCCOC(=O)C1(NC(=O)c2ccccc2C(F)(F)F)Cc2ccccc2C1.O=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3NO3.C18H14F3NO3/c1-2-27-18(26)19(11-13-7-3-4-8-14(13)12-19)24-17(25)15-9-5-6-10-16(15)20(21,22)23;19-18(20,21)14-8-4-3-7-13(14)15(23)22-17(16(24)25)9-11-5-1-2-6-12(11)10-17/h3-10H,2,11-12H2,1H3,(H,24,25);1-8H,9-10H2,(H,22,23)(H,24,25)
InChIKeyUKJFRTHBUTYZOD-UHFFFAOYSA-N
XLogP6.59
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.67
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 161116359) is ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is CCOC(=O)C1(NC(=O)c2ccccc2C(F)(F)F)Cc2ccccc2C1.O=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is UKJFRTHBUTYZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3.C18H14F3NO3/c1-2-27-18(26)19(11-13-7-3-4-8-14(13)12-19)24-17(25)15-9-5-6-10-16(15)20(21,22)23;19-18(20,21)14-8-4-3-7-13(14)15(23)22-17(16(24)25)9-11-5-1-2-6-12(11)10-17/h3-10H,2,11-12H2,1H3,(H,24,25);1-8H,9-10H2,(H,22,23)(H,24,25).
What are the key properties of ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 726.67 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 161116359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).