[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C29H29F6N3O6 — CID 159684811

About [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 159684811) has the molecular formula C29H29F6N3O6 and a molecular weight of 629.55 g/mol. Its IUPAC name is [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

• Compound Name: [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• PubChem CID: 159684811
• Molecular Formula: C29H29F6N3O6
• Molecular Weight: 629.55 g/mol
• Exact Mass: 629.20
• IUPAC Name: [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• SMILES: O=C(/C=C/c1ccc2c(c1)CCC2NC(=O)OCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NOC1CCCCO1
• InChI: InChI=1S/C29H29F6N3O6/c30-28(31,32)19-14-20(29(33,34)35)16-21(15-19)36-24(39)10-12-43-27(41)37-23-8-6-18-13-17(4-7-22(18)23)5-9-25(40)38-44-26-3-1-2-11-42-26/h4-5,7,9,13-16,23,26H,1-3,6,8,10-12H2,(H,36,39)(H,37,41)(H,38,40)/b9-5+
• InChIKey: MVQPMOKHGCZYRG-WEVVVXLNSA-N
• XLogP: 6.05
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.55
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The IUPAC name of [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 159684811) is [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

What is the SMILES notation for [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The canonical SMILES for [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is O=C(/C=C/c1ccc2c(c1)CCC2NC(=O)OCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NOC1CCCCO1.

What is the InChIKey of [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The InChIKey is MVQPMOKHGCZYRG-WEVVVXLNSA-N. The full InChI is InChI=1S/C29H29F6N3O6/c30-28(31,32)19-14-20(29(33,34)35)16-21(15-19)36-24(39)10-12-43-27(41)37-23-8-6-18-13-17(4-7-22(18)23)5-9-25(40)38-44-26-3-1-2-11-42-26/h4-5,7,9,13-16,23,26H,1-3,6,8,10-12H2,(H,36,39)(H,37,41)(H,38,40)/b9-5+.

What are the key properties of [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 629.55 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl] N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 159684811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).