N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C25H22Cl3F7N2O2 — CID 130237203

About N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 130237203) has the molecular formula C25H22Cl3F7N2O2 and a molecular weight of 621.81 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130237203
• Molecular Formula: C25H22Cl3F7N2O2
• Molecular Weight: 621.81 g/mol
• Exact Mass: 620.06
• IUPAC Name: N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: CCCCNC(=O)C(C)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H22Cl3F7N2O2/c1-3-4-7-36-22(38)12(2)37-23(39)15-6-5-13(8-17(15)25(33,34)35)20(29)11-16(24(30,31)32)14-9-18(26)21(28)19(27)10-14/h5-6,8-12,16H,3-4,7H2,1-2H3,(H,36,38)(H,37,39)/b20-11-
• InChIKey: XFAHNTDDYDLRBK-JAIQZWGSSA-N
• XLogP: 8.36
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 130237203) is N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is CCCCNC(=O)C(C)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The InChIKey is XFAHNTDDYDLRBK-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H22Cl3F7N2O2/c1-3-4-7-36-22(38)12(2)37-23(39)15-6-5-13(8-17(15)25(33,34)35)20(29)11-16(24(30,31)32)14-9-18(26)21(28)19(27)10-14/h5-6,8-12,16H,3-4,7H2,1-2H3,(H,36,38)(H,37,39)/b20-11-.

What are the key properties of N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 621.81 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).