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

C45H39BrF12N2O6 — CID 165056382

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=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(Br)ccc21
InChIInChI=1S/C25H23F6NO4.C20H16BrF6NO2/c1-3-35-22(33)9-5-15-4-7-20-17(10-15)6-8-21(20)32(2)23(34)36-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-28(17-5-2-12-8-15(21)3-4-16(12)17)18(29)30-10-11-6-13(19(22,23)24)9-14(7-11)20(25,26)27/h4-5,7,9-13,21H,3,6,8,14H2,1-2H3;3-4,6-9,17H,2,5,10H2,1H3/b9-5+;
InChIKeyQMNMISZMWJITGZ-SZKNIZGXSA-N
MW1011.69 g/mol
LogP13.30
Rot. Bonds9

About [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-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)-N-methylcarbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 165056382) 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-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[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-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID165056382
Molecular FormulaC45H39BrF12N2O6
Molecular Weight1011.69 g/mol
Exact Mass1010.18
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=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(Br)ccc21
InChIInChI=1S/C25H23F6NO4.C20H16BrF6NO2/c1-3-35-22(33)9-5-15-4-7-20-17(10-15)6-8-21(20)32(2)23(34)36-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-28(17-5-2-12-8-15(21)3-4-16(12)17)18(29)30-10-11-6-13(19(22,23)24)9-14(7-11)20(25,26)27/h4-5,7,9-13,21H,3,6,8,14H2,1-2H3;3-4,6-9,17H,2,5,10H2,1H3/b9-5+;
InChIKeyQMNMISZMWJITGZ-SZKNIZGXSA-N
XLogP13.30
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.69
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
CID 155181474
[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
CID 155181490
(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164964018
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164983317
[3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;5-bromo-2,3-dihydro-1H-inden-1-amine
CID 164983889
[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
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164999715
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
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165025380
(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 165029283
[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
[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 165078503

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)-N-methylcarbamate;ethyl (E)-3-[1-[[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-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 165056382) is [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[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-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[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-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=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(Br)ccc21.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is QMNMISZMWJITGZ-SZKNIZGXSA-N. The full InChI is InChI=1S/C25H23F6NO4.C20H16BrF6NO2/c1-3-35-22(33)9-5-15-4-7-20-17(10-15)6-8-21(20)32(2)23(34)36-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-28(17-5-2-12-8-15(21)3-4-16(12)17)18(29)30-10-11-6-13(19(22,23)24)9-14(7-11)20(25,26)27/h4-5,7,9-13,21H,3,6,8,14H2,1-2H3;3-4,6-9,17H,2,5,10H2,1H3/b9-5+;.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-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)-N-methylcarbamate;ethyl (E)-3-[1-[[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-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 165056382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).