methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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

C51H50F12N2O6 — CID 164999658

About methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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

methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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 164999658) has the molecular formula C51H50F12N2O6 and a molecular weight of 1014.94 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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: methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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: 164999658
• Molecular Formula: C51H50F12N2O6
• Molecular Weight: 1014.94 g/mol
• Exact Mass: 1014.35
• IUPAC Name: methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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
• SMILES: COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H29F6NO4.C23H21F6NO2/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;1-32-21(31)7-3-14-2-5-19-16(10-14)4-6-20(19)30-9-8-15-11-17(22(24,25)26)13-18(12-15)23(27,28)29/h5-6,8,10,13-16,23H,7,9,11-12H2,1-4H3;2-3,5,7,10-13,20,30H,4,6,8-9H2,1H3/b10-6+;7-3+
• InChIKey: IBGBYVNCQDELSU-DPCWCVASSA-N
• XLogP: 13.11
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.94
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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 methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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 164999658) is methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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 methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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 methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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 COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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 IBGBYVNCQDELSU-DPCWCVASSA-N. The full InChI is InChI=1S/C28H29F6NO4.C23H21F6NO2/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;1-32-21(31)7-3-14-2-5-19-16(10-14)4-6-20(19)30-9-8-15-11-17(22(24,25)26)13-18(12-15)23(27,28)29/h5-6,8,10,13-16,23H,7,9,11-12H2,1-4H3;2-3,5,7,10-13,20,30H,4,6,8-9H2,1H3/b10-6+;7-3+.

What are the key properties of methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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?

methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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 1014.94 g/mol, XLogP of 13.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;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 164999658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).