benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate

C23H23F3N2O4 — CID 87461880

IUPACbenzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)C1CC(NC(=O)C(F)(F)F)c2cc(OC)ccc21
InChIInChI=1S/C23H23F3N2O4/c1-3-11-28(22(30)32-14-15-7-5-4-6-8-15)20-13-19(27-21(29)23(24,25)26)18-12-16(31-2)9-10-17(18)20/h3-10,12,19-20H,1,11,13-14H2,2H3,(H,27,29)
InChIKeyKEEGETAFSXAFHI-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.68
Rot. Bonds7

About benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate

benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate (PubChem CID 87461880) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate
PubChem CID87461880
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Namebenzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)C1CC(NC(=O)C(F)(F)F)c2cc(OC)ccc21
InChIInChI=1S/C23H23F3N2O4/c1-3-11-28(22(30)32-14-15-7-5-4-6-8-15)20-13-19(27-21(29)23(24,25)26)18-12-16(31-2)9-10-17(18)20/h3-10,12,19-20H,1,11,13-14H2,2H3,(H,27,29)
InChIKeyKEEGETAFSXAFHI-UHFFFAOYSA-N
XLogP4.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate?
The IUPAC name of benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate (CID 87461880) is benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccccc1)C1CC(NC(=O)C(F)(F)F)c2cc(OC)ccc21.
What is the InChIKey of benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate?
The InChIKey is KEEGETAFSXAFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-3-11-28(22(30)32-14-15-7-5-4-6-8-15)20-13-19(27-21(29)23(24,25)26)18-12-16(31-2)9-10-17(18)20/h3-10,12,19-20H,1,11,13-14H2,2H3,(H,27,29).
What are the key properties of benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate?
benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate has a molecular weight of 448.44 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 87461880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).