2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide

C19H19ClF3N3O4 — CID 151360716

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 151360716) has the molecular formula C19H19ClF3N3O4 and a molecular weight of 445.83 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 151360716
• Molecular Formula: C19H19ClF3N3O4
• Molecular Weight: 445.83 g/mol
• Exact Mass: 445.10
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CC(C(=O)NNC(=O)C3CC3C(F)F)(C1)C2
• InChI: InChI=1S/C19H19ClF3N3O4/c20-12-2-1-9(3-13(12)21)30-5-14(27)24-19-6-18(7-19,8-19)17(29)26-25-16(28)11-4-10(11)15(22)23/h1-3,10-11,15H,4-8H2,(H,24,27)(H,25,28)(H,26,29)
• InChIKey: OOKOGPRBGNEDJA-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.83
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 151360716) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(C(=O)NNC(=O)C3CC3C(F)F)(C1)C2.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The InChIKey is OOKOGPRBGNEDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O4/c20-12-2-1-9(3-13(12)21)30-5-14(27)24-19-6-18(7-19,8-19)17(29)26-25-16(28)11-4-10(11)15(22)23/h1-3,10-11,15H,4-8H2,(H,24,27)(H,25,28)(H,26,29).

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 445.83 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 151360716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).