methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C19H15F4NO3 — CID 67547205

IUPACmethyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NC(=O)c1c(F)cccc1C(F)(F)F)CC2
InChIInChI=1S/C19H15F4NO3/c1-27-18(26)11-6-5-10-7-8-15(12(10)9-11)24-17(25)16-13(19(21,22)23)3-2-4-14(16)20/h2-6,9,15H,7-8H2,1H3,(H,24,25)
InChIKeyRECDOMNJVABAIC-UHFFFAOYSA-N
MW381.33 g/mol
LogP4.05
Rot. Bonds3

About methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 67547205) has the molecular formula C19H15F4NO3 and a molecular weight of 381.33 g/mol. Its IUPAC name is methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID67547205
Molecular FormulaC19H15F4NO3
Molecular Weight381.33 g/mol
Exact Mass381.10
IUPAC Namemethyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NC(=O)c1c(F)cccc1C(F)(F)F)CC2
InChIInChI=1S/C19H15F4NO3/c1-27-18(26)11-6-5-10-7-8-15(12(10)9-11)24-17(25)16-13(19(21,22)23)3-2-4-14(16)20/h2-6,9,15H,7-8H2,1H3,(H,24,25)
InChIKeyRECDOMNJVABAIC-UHFFFAOYSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 67547205) is methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)C(NC(=O)c1c(F)cccc1C(F)(F)F)CC2.
What is the InChIKey of methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is RECDOMNJVABAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO3/c1-27-18(26)11-6-5-10-7-8-15(12(10)9-11)24-17(25)16-13(19(21,22)23)3-2-4-14(16)20/h2-6,9,15H,7-8H2,1H3,(H,24,25).
What are the key properties of methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 381.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 67547205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).