(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C55H56F12N2O8 — CID 165106458

IUPAC(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H29F6NO4.C27H27F6NO4/c1-26(2,3)39-25(37)35(12-11-18-14-20(27(29,30)31)16-21(15-18)28(32,33)34)23-9-7-19-13-17(5-8-22(19)23)6-10-24(36)38-4;1-25(2,3)38-24(37)34(22-8-6-18-12-16(4-7-21(18)22)5-9-23(35)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33/h5-6,8,10,13-16,23H,7,9,11-12H2,1-4H3;4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,36)/b10-6+;9-5+
InChIKeyZFETVCXXOYHMPM-UPGKOASPSA-N
MW1101.03 g/mol
LogP14.67
Rot. Bonds12

About (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 165106458) has the molecular formula C55H56F12N2O8 and a molecular weight of 1101.03 g/mol. Its IUPAC name is (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID165106458
Molecular FormulaC55H56F12N2O8
Molecular Weight1101.03 g/mol
Exact Mass1100.38
IUPAC Name(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H29F6NO4.C27H27F6NO4/c1-26(2,3)39-25(37)35(12-11-18-14-20(27(29,30)31)16-21(15-18)28(32,33)34)23-9-7-19-13-17(5-8-22(19)23)6-10-24(36)38-4;1-25(2,3)38-24(37)34(22-8-6-18-12-16(4-7-21(18)22)5-9-23(35)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33/h5-6,8,10,13-16,23H,7,9,11-12H2,1-4H3;4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,36)/b10-6+;9-5+
InChIKeyZFETVCXXOYHMPM-UPGKOASPSA-N
XLogP14.67
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.03
LogP ≤ 514.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

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Related Compounds

Tannase
CID 165072956
(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168282
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168328
(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168337
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 155181036
methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181480
2-[(1S)-2-methylcyclopropyl]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 155703881
methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-didehydro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155703960
methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164771811
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;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 164949045
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 165106458) is (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is ZFETVCXXOYHMPM-UPGKOASPSA-N. The full InChI is InChI=1S/C28H29F6NO4.C27H27F6NO4/c1-26(2,3)39-25(37)35(12-11-18-14-20(27(29,30)31)16-21(15-18)28(32,33)34)23-9-7-19-13-17(5-8-22(19)23)6-10-24(36)38-4;1-25(2,3)38-24(37)34(22-8-6-18-12-16(4-7-21(18)22)5-9-23(35)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33/h5-6,8,10,13-16,23H,7,9,11-12H2,1-4H3;4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,36)/b10-6+;9-5+.
What are the key properties of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 1101.03 g/mol, XLogP of 14.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 165106458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).