[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

C23H20F6N2O3 — CID 155181473

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C(N)=O)cc21
InChIInChI=1S/C23H20F6N2O3/c1-31(19-6-5-15-4-2-13(10-18(15)19)3-7-20(30)32)21(33)34-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29/h2-4,7-11,19H,5-6,12H2,1H3,(H2,30,32)/b7-3+
InChIKeyMRHWCCAEQOQSGP-XVNBXDOJSA-N
MW486.41 g/mol
LogP5.48
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 155181473) 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-[6-[(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-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
PubChem CID155181473
Molecular FormulaC23H20F6N2O3
Molecular Weight486.41 g/mol
Exact Mass486.14
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C(N)=O)cc21
InChIInChI=1S/C23H20F6N2O3/c1-31(19-6-5-15-4-2-13(10-18(15)19)3-7-20(30)32)21(33)34-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29/h2-4,7-11,19H,5-6,12H2,1H3,(H2,30,32)/b7-3+
InChIKeyMRHWCCAEQOQSGP-XVNBXDOJSA-N
XLogP5.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(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-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 155181473) is [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(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-[6-[(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-[6-[(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)C1CCc2ccc(/C=C/C(N)=O)cc21.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The InChIKey is MRHWCCAEQOQSGP-XVNBXDOJSA-N. The full InChI is InChI=1S/C23H20F6N2O3/c1-31(19-6-5-15-4-2-13(10-18(15)19)3-7-20(30)32)21(33)34-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29/h2-4,7-11,19H,5-6,12H2,1H3,(H2,30,32)/b7-3+.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(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-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 155181473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).