tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C25H24Cl3F3N2O5 — CID 123408370

About tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 123408370) has the molecular formula C25H24Cl3F3N2O5 and a molecular weight of 595.83 g/mol. Its IUPAC name is tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• PubChem CID: 123408370
• Molecular Formula: C25H24Cl3F3N2O5
• Molecular Weight: 595.83 g/mol
• Exact Mass: 594.07
• IUPAC Name: tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCc2cc(C(=O)CC(C[N+](=O)[O-])(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
• InChI: InChI=1S/C25H24Cl3F3N2O5/c1-23(2,3)38-22(35)32-19-7-5-13-8-14(4-6-16(13)19)20(34)11-24(12-33(36)37,25(29,30)31)15-9-17(26)21(28)18(27)10-15/h4,6,8-10,19H,5,7,11-12H2,1-3H3,(H,32,35)
• InChIKey: TWCFTMXNDLVKOY-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.83
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 123408370) is tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2cc(C(=O)CC(C[N+](=O)[O-])(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.

What is the InChIKey of tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The InChIKey is TWCFTMXNDLVKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3F3N2O5/c1-23(2,3)38-22(35)32-19-7-5-13-8-14(4-6-16(13)19)20(34)11-24(12-33(36)37,25(29,30)31)15-9-17(26)21(28)18(27)10-15/h4,6,8-10,19H,5,7,11-12H2,1-3H3,(H,32,35).

What are the key properties of tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 595.83 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 123408370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).