(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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C54H54F12N2O7 — CID 164989562

About (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

(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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 164989562) has the molecular formula C54H54F12N2O7 and a molecular weight of 1071.01 g/mol. Its IUPAC name is (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

• Compound Name: (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• PubChem CID: 164989562
• Molecular Formula: C54H54F12N2O7
• Molecular Weight: 1071.01 g/mol
• Exact Mass: 1070.37
• IUPAC Name: (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H29F6NO3.C26H25F6NO4/c1-5-22(36)9-6-17-7-10-23-19(12-17)8-11-24(23)35(25(37)38-26(2,3)4)16-18-13-20(27(29,30)31)15-21(14-18)28(32,33)34;1-24(2,3)37-23(36)33(14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)21-8-6-17-10-15(4-7-20(17)21)5-9-22(34)35/h6-7,9-10,12-15,24H,5,8,11,16H2,1-4H3;4-5,7,9-13,21H,6,8,14H2,1-3H3,(H,34,35)/b9-6+;9-5+
• InChIKey: GQVBGIXTYKSZRM-QHKCFDSHSA-N
• XLogP: 15.39
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.01
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The IUPAC name of (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 164989562) is (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

What is the SMILES notation for (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The canonical SMILES for (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.

What is the InChIKey of (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The InChIKey is GQVBGIXTYKSZRM-QHKCFDSHSA-N. The full InChI is InChI=1S/C28H29F6NO3.C26H25F6NO4/c1-5-22(36)9-6-17-7-10-23-19(12-17)8-11-24(23)35(25(37)38-26(2,3)4)16-18-13-20(27(29,30)31)15-21(14-18)28(32,33)34;1-24(2,3)37-23(36)33(14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)21-8-6-17-10-15(4-7-20(17)21)5-9-22(34)35/h6-7,9-10,12-15,24H,5,8,11,16H2,1-4H3;4-5,7,9-13,21H,6,8,14H2,1-3H3,(H,34,35)/b9-6+;9-5+.

What are the key properties of (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

(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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 1071.01 g/mol, XLogP of 15.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 164989562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).