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

C55H56F12N4O6 — CID 164970198

About 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

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 (PubChem CID 164970198) has the molecular formula C55H56F12N4O6 and a molecular weight of 1097.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164970198
• Molecular Formula: C55H56F12N4O6
• Molecular Weight: 1097.05 g/mol
• Exact Mass: 1096.40
• IUPAC Name: 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
• SMILES: CCC(=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.CCC(=O)/C=C/c1ccc2c(c1)CCC2NCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H32F6N2O4.C25H24F6N2O2/c1-5-23(39)9-6-18-7-10-24-19(14-18)8-11-25(24)38(27(41)42-28(2,3)4)13-12-26(40)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-2-20(34)6-3-15-4-7-21-16(11-15)5-8-22(21)32-10-9-23(35)33-19-13-17(24(26,27)28)12-18(14-19)25(29,30)31/h6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3,(H,37,40);3-4,6-7,11-14,22,32H,2,5,8-10H2,1H3,(H,33,35)/b9-6+;6-3+
• InChIKey: DABHLCDGVONVOB-XNMJORHXSA-N
• XLogP: 14.29
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.05
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(=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.CCC(=O)/C=C/c1ccc2c(c1)CCC2NCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 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?

The InChIKey is DABHLCDGVONVOB-XNMJORHXSA-N. The full InChI is InChI=1S/C30H32F6N2O4.C25H24F6N2O2/c1-5-23(39)9-6-18-7-10-24-19(14-18)8-11-25(24)38(27(41)42-28(2,3)4)13-12-26(40)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-2-20(34)6-3-15-4-7-21-16(11-15)5-8-22(21)32-10-9-23(35)33-19-13-17(24(26,27)28)12-18(14-19)25(29,30)31/h6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3,(H,37,40);3-4,6-7,11-14,22,32H,2,5,8-10H2,1H3,(H,33,35)/b9-6+;6-3+.

What are the key properties of 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?

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 has a molecular weight of 1097.05 g/mol, XLogP of 14.29, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164970198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).