[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

C23H20F6N2O3 — CID 155181489

About [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 155181489) has the molecular formula C23H20F6N2O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
• PubChem CID: 155181489
• Molecular Formula: C23H20F6N2O3
• Molecular Weight: 486.41 g/mol
• Exact Mass: 486.14
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(N)=O)ccc21
• InChI: InChI=1S/C23H20F6N2O3/c1-31(19-6-4-15-8-13(2-5-18(15)19)3-7-20(30)32)21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h2-3,5,7-11,19H,4,6,12H2,1H3,(H2,30,32)/b7-3+
• InChIKey: FRFCARIJEGJXMR-XVNBXDOJSA-N
• XLogP: 5.48
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 155181489) is [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(N)=O)ccc21.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?

The InChIKey is FRFCARIJEGJXMR-XVNBXDOJSA-N. The full InChI is InChI=1S/C23H20F6N2O3/c1-31(19-6-4-15-8-13(2-5-18(15)19)3-7-20(30)32)21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h2-3,5,7-11,19H,4,6,12H2,1H3,(H2,30,32)/b7-3+.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?

[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate has a molecular weight of 486.41 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 155181489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).