tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C51H51BrF12N2O6 — CID 165005962

About tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 165005962) has the molecular formula C51H51BrF12N2O6 and a molecular weight of 1095.86 g/mol. Its IUPAC name is tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 165005962
• Molecular Formula: C51H51BrF12N2O6
• Molecular Weight: 1095.86 g/mol
• Exact Mass: 1094.27
• IUPAC Name: tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: CC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H29F6NO4.C23H22BrF6NO2/c1-5-38-24(36)11-7-17-6-9-22-19(12-17)8-10-23(22)35(25(37)39-26(2,3)4)16-18-13-20(27(29,30)31)15-21(14-18)28(32,33)34;1-21(2,3)33-20(32)31(19-7-4-14-10-17(24)5-6-18(14)19)12-13-8-15(22(25,26)27)11-16(9-13)23(28,29)30/h6-7,9,11-15,23H,5,8,10,16H2,1-4H3;5-6,8-11,19H,4,7,12H2,1-3H3/b11-7+
• InChIKey: IYRXUTRXPMKZRL-RVDQCCQOSA-N
• XLogP: 15.64
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.86
LogP ≤ 5	15.64
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 tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 165005962) is tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

What is the SMILES notation for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The canonical SMILES for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The InChIKey is IYRXUTRXPMKZRL-RVDQCCQOSA-N. The full InChI is InChI=1S/C28H29F6NO4.C23H22BrF6NO2/c1-5-38-24(36)11-7-17-6-9-22-19(12-17)8-10-23(22)35(25(37)39-26(2,3)4)16-18-13-20(27(29,30)31)15-21(14-18)28(32,33)34;1-21(2,3)33-20(32)31(19-7-4-14-10-17(24)5-6-18(14)19)12-13-8-15(22(25,26)27)11-16(9-13)23(28,29)30/h6-7,9,11-15,23H,5,8,10,16H2,1-4H3;5-6,8-11,19H,4,7,12H2,1-3H3/b11-7+;.

What are the key properties of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 1095.86 g/mol, XLogP of 15.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 165005962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).