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

C55H57BrF12N4O8 — CID 165088049

IUPACtert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32F6N2O5.C25H25BrF6N2O3/c1-5-42-26(40)11-7-18-6-9-23-19(14-18)8-10-24(23)38(27(41)43-28(2,3)4)13-12-25(39)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-23(2,3)37-22(36)34(20-7-4-14-10-17(26)5-6-19(14)20)9-8-21(35)33-18-12-15(24(27,28)29)11-16(13-18)25(30,31)32/h6-7,9,11,14-17,24H,5,8,10,12-13H2,1-4H3,(H,37,39);5-6,10-13,20H,4,7-9H2,1-3H3,(H,33,35)/b11-7+;
InChIKeyWFOPYNYVJIHPAU-RVDQCCQOSA-N
MW1209.96 g/mol
LogP15.29
Rot. Bonds13

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

tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 165088049) has the molecular formula C55H57BrF12N4O8 and a molecular weight of 1209.96 g/mol. Its IUPAC name is tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID165088049
Molecular FormulaC55H57BrF12N4O8
Molecular Weight1209.96 g/mol
Exact Mass1208.32
IUPAC Nametert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32F6N2O5.C25H25BrF6N2O3/c1-5-42-26(40)11-7-18-6-9-23-19(14-18)8-10-24(23)38(27(41)43-28(2,3)4)13-12-25(39)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-23(2,3)37-22(36)34(20-7-4-14-10-17(26)5-6-19(14)20)9-8-21(35)33-18-12-15(24(27,28)29)11-16(13-18)25(30,31)32/h6-7,9,11,14-17,24H,5,8,10,12-13H2,1-4H3,(H,37,39);5-6,10-13,20H,4,7-9H2,1-3H3,(H,33,35)/b11-7+;
InChIKeyWFOPYNYVJIHPAU-RVDQCCQOSA-N
XLogP15.29
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.96
LogP ≤ 515.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164771800
N-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164970198
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
CID 165012257
CID 165012257
(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165029632
(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 165029999
N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 165047778
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164970274
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164988542

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 165088049) is tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(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-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(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-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is WFOPYNYVJIHPAU-RVDQCCQOSA-N. The full InChI is InChI=1S/C30H32F6N2O5.C25H25BrF6N2O3/c1-5-42-26(40)11-7-18-6-9-23-19(14-18)8-10-24(23)38(27(41)43-28(2,3)4)13-12-25(39)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-23(2,3)37-22(36)34(20-7-4-14-10-17(26)5-6-19(14)20)9-8-21(35)33-18-12-15(24(27,28)29)11-16(13-18)25(30,31)32/h6-7,9,11,14-17,24H,5,8,10,12-13H2,1-4H3,(H,37,39);5-6,10-13,20H,4,7-9H2,1-3H3,(H,33,35)/b11-7+;.
What are the key properties of tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 1209.96 g/mol, XLogP of 15.29, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 165088049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).