N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C25H16Cl3F7N2O2 — CID 140800230

About N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 140800230) has the molecular formula C25H16Cl3F7N2O2 and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 140800230
• Molecular Formula: C25H16Cl3F7N2O2
• Molecular Weight: 615.76 g/mol
• Exact Mass: 614.02
• IUPAC Name: N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: C#CCNC(=O)C1(NC(=O)c2ccc(C(F)=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C25H16Cl3F7N2O2/c1-2-7-36-22(39)23(5-6-23)37-21(38)14-4-3-12(8-16(14)25(33,34)35)19(29)11-15(24(30,31)32)13-9-17(26)20(28)18(27)10-13/h1,3-4,8-11,15H,5-7H2,(H,36,39)(H,37,38)
• InChIKey: OCLHCKOIBNHUTB-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 140800230) is N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is C#CCNC(=O)C1(NC(=O)c2ccc(C(F)=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The InChIKey is OCLHCKOIBNHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3F7N2O2/c1-2-7-36-22(39)23(5-6-23)37-21(38)14-4-3-12(8-16(14)25(33,34)35)19(29)11-15(24(30,31)32)13-9-17(26)20(28)18(27)10-13/h1,3-4,8-11,15H,5-7H2,(H,36,39)(H,37,38).

What are the key properties of N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 615.76 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(prop-2-ynylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 140800230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).