(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

C47H41F12N3O7 — CID 164964018

About (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

(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 (PubChem CID 164964018) has the molecular formula C47H41F12N3O7 and a molecular weight of 987.83 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 164964018
• Molecular Formula: C47H41F12N3O7
• Molecular Weight: 987.83 g/mol
• Exact Mass: 987.28
• IUPAC Name: (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
• SMILES: CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C(=O)O)cc21.CNC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
• InChI: InChI=1S/C24H22F6N2O3.C23H19F6NO4/c1-31-21(33)8-4-14-3-5-16-6-7-20(19(16)11-14)32(2)22(34)35-13-15-9-17(23(25,26)27)12-18(10-15)24(28,29)30;1-30(19-6-5-15-4-2-13(10-18(15)19)3-7-20(31)32)21(33)34-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29/h3-5,8-12,20H,6-7,13H2,1-2H3,(H,31,33);2-4,7-11,19H,5-6,12H2,1H3,(H,31,32)/b8-4+;7-3+
• InChIKey: CFNBKJJEAJLQJK-TUSBSOMWSA-N
• XLogP: 11.82
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.83
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	2
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-[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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C(=O)O)cc21.CNC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.

What is the InChIKey of (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?

The InChIKey is CFNBKJJEAJLQJK-TUSBSOMWSA-N. The full InChI is InChI=1S/C24H22F6N2O3.C23H19F6NO4/c1-31-21(33)8-4-14-3-5-16-6-7-20(19(16)11-14)32(2)22(34)35-13-15-9-17(23(25,26)27)12-18(10-15)24(28,29)30;1-30(19-6-5-15-4-2-13(10-18(15)19)3-7-20(31)32)21(33)34-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29/h3-5,8-12,20H,6-7,13H2,1-2H3,(H,31,33);2-4,7-11,19H,5-6,12H2,1H3,(H,31,32)/b8-4+;7-3+.

What are the key properties of (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?

(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 has a molecular weight of 987.83 g/mol, XLogP of 11.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 164964018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).