[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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C43H35BrF12N2O6 — CID 165049881

About [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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

[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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 165049881) has the molecular formula C43H35BrF12N2O6 and a molecular weight of 983.64 g/mol. Its IUPAC name is [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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 165049881
• Molecular Formula: C43H35BrF12N2O6
• Molecular Weight: 983.64 g/mol
• Exact Mass: 982.15
• IUPAC Name: [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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NC1CCc2cc(Br)ccc21)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H21F6NO4.C19H14BrF6NO2/c1-2-34-21(32)8-4-14-3-6-19-16(9-14)5-7-20(19)31-22(33)35-13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30;20-14-2-3-15-11(7-14)1-4-16(15)27-17(28)29-9-10-5-12(18(21,22)23)8-13(6-10)19(24,25)26/h3-4,6,8-12,20H,2,5,7,13H2,1H3,(H,31,33);2-3,5-8,16H,1,4,9H2,(H,27,28)/b8-4+
• InChIKey: PMMUJXYPKCJAKJ-ZFXMFRGYSA-N
• XLogP: 12.61
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.64
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	2
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-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of [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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 165049881) is [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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

What is the SMILES notation for [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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The canonical SMILES for [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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NC1CCc2cc(Br)ccc21)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The InChIKey is PMMUJXYPKCJAKJ-ZFXMFRGYSA-N. The full InChI is InChI=1S/C24H21F6NO4.C19H14BrF6NO2/c1-2-34-21(32)8-4-14-3-6-19-16(9-14)5-7-20(19)31-22(33)35-13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30;20-14-2-3-15-11(7-14)1-4-16(15)27-17(28)29-9-10-5-12(18(21,22)23)8-13(6-10)19(24,25)26/h3-4,6,8-12,20H,2,5,7,13H2,1H3,(H,31,33);2-3,5-8,16H,1,4,9H2,(H,27,28)/b8-4+;.

What are the key properties of [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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

[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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 983.64 g/mol, XLogP of 12.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [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]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 165049881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).