[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C45H39BrF12N2O6 — CID 164996150

About [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 164996150) has the molecular formula C45H39BrF12N2O6 and a molecular weight of 1011.69 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 164996150
• Molecular Formula: C45H39BrF12N2O6
• Molecular Weight: 1011.69 g/mol
• Exact Mass: 1010.18
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(Br)cc21
• InChI: InChI=1S/C25H23F6NO4.C20H16BrF6NO2/c1-3-35-22(33)9-5-15-4-6-17-7-8-21(20(17)12-15)32(2)23(34)36-14-16-10-18(24(26,27)28)13-19(11-16)25(29,30)31;1-28(17-5-3-12-2-4-15(21)9-16(12)17)18(29)30-10-11-6-13(19(22,23)24)8-14(7-11)20(25,26)27/h4-6,9-13,21H,3,7-8,14H2,1-2H3;2,4,6-9,17H,3,5,10H2,1H3/b9-5+
• InChIKey: HOTUKBGJGIVOJX-SZKNIZGXSA-N
• XLogP: 13.30
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.69
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 164996150) is [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(Br)cc21.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The InChIKey is HOTUKBGJGIVOJX-SZKNIZGXSA-N. The full InChI is InChI=1S/C25H23F6NO4.C20H16BrF6NO2/c1-3-35-22(33)9-5-15-4-6-17-7-8-21(20(17)12-15)32(2)23(34)36-14-16-10-18(24(26,27)28)13-19(11-16)25(29,30)31;1-28(17-5-3-12-2-4-15(21)9-16(12)17)18(29)30-10-11-6-13(19(22,23)24)8-14(7-11)20(25,26)27/h4-6,9-13,21H,3,7-8,14H2,1-2H3;2,4,6-9,17H,3,5,10H2,1H3/b9-5+;.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 1011.69 g/mol, XLogP of 13.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 164996150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).