methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate

C19H18F3NO3 — CID 162405205

IUPACmethyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2[C@]1(Nc1ccccc1OC)C(F)(F)F
InChIInChI=1S/C19H18F3NO3/c1-25-16-10-6-5-9-15(16)23-18(19(20,21)22)13-8-4-3-7-12(13)11-14(18)17(24)26-2/h3-10,14,23H,11H2,1-2H3/t14-,18-/m1/s1
InChIKeyXZTAVUMTGRZVHV-RDTXWAMCSA-N
MW365.35 g/mol
LogP3.91
Rot. Bonds4

About methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate

methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate (PubChem CID 162405205) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
PubChem CID162405205
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Namemethyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2[C@]1(Nc1ccccc1OC)C(F)(F)F
InChIInChI=1S/C19H18F3NO3/c1-25-16-10-6-5-9-15(16)23-18(19(20,21)22)13-8-4-3-7-12(13)11-14(18)17(24)26-2/h3-10,14,23H,11H2,1-2H3/t14-,18-/m1/s1
InChIKeyXZTAVUMTGRZVHV-RDTXWAMCSA-N
XLogP3.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate (CID 162405205) is methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate is COC(=O)[C@H]1Cc2ccccc2[C@]1(Nc1ccccc1OC)C(F)(F)F.
What is the InChIKey of methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
The InChIKey is XZTAVUMTGRZVHV-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-25-16-10-6-5-9-15(16)23-18(19(20,21)22)13-8-4-3-7-12(13)11-14(18)17(24)26-2/h3-10,14,23H,11H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate has a molecular weight of 365.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(2-methoxyanilino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 162405205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).