[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

About [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 164994854) has the molecular formula C24H21F6NO4 and a molecular weight of 501.42 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Name	[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
PubChem CID	164994854
Molecular Formula	C24H21F6NO4
Molecular Weight	501.42 g/mol
Exact Mass	501.14
IUPAC Name	[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-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(=O)CO)ccc21
InChI	InChI=1S/C24H21F6NO4/c1-31(21-7-4-16-8-14(3-6-20(16)21)2-5-19(33)12-32)22(34)35-13-15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h2-3,5-6,8-11,21,32H,4,7,12-13H2,1H3/b5-2+
InChIKey	HKEHGSWRPHSRQN-GORDUTHDSA-N
XLogP	5.55
TPSA	66.84 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 164994854) is [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-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)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-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(=O)CO)ccc21.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?

The InChIKey is HKEHGSWRPHSRQN-GORDUTHDSA-N. The full InChI is InChI=1S/C24H21F6NO4/c1-31(21-7-4-16-8-14(3-6-20(16)21)2-5-19(33)12-32)22(34)35-13-15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h2-3,5-6,8-11,21,32H,4,7,12-13H2,1H3/b5-2+.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?

[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate has a molecular weight of 501.42 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 164994854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).