[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-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C49H44F12N2O7 — CID 165094011

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-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

[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-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 165094011) has the molecular formula C49H44F12N2O7 and a molecular weight of 1000.87 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;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

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;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• PubChem CID: 165094011
• Molecular Formula: C49H44F12N2O7
• Molecular Weight: 1000.87 g/mol
• Exact Mass: 1000.30
• 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;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• SMILES: CCC(=O)/C=C/c1ccc2c(c1)CCC2N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)CO)ccc21
• InChI: InChI=1S/C25H23F6NO3.C24H21F6NO4/c1-3-20(33)7-4-15-5-8-21-17(10-15)6-9-22(21)32(2)23(34)35-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-31(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/h4-5,7-8,10-13,22H,3,6,9,14H2,1-2H3;2-3,5-6,8-11,21,32H,4,7,12-13H2,1H3/b7-4+;5-2+
• InChIKey: XERWLRSVTUUGCN-BJNTZWOTSA-N
• XLogP: 12.53
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.87
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

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;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 165094011) 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;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

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;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

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;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CCC(=O)/C=C/c1ccc2c(c1)CCC2N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.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;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The InChIKey is XERWLRSVTUUGCN-BJNTZWOTSA-N. The full InChI is InChI=1S/C25H23F6NO3.C24H21F6NO4/c1-3-20(33)7-4-15-5-8-21-17(10-15)6-9-22(21)32(2)23(34)35-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-31(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/h4-5,7-8,10-13,22H,3,6,9,14H2,1-2H3;2-3,5-6,8-11,21,32H,4,7,12-13H2,1H3/b7-4+;5-2+.

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-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

[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-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 1000.87 g/mol, XLogP of 12.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 165094011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).