3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide

C21H16F5N3O6 — CID 154698458

About 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide

3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 154698458) has the molecular formula C21H16F5N3O6 and a molecular weight of 501.36 g/mol. Its IUPAC name is 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 154698458
• Molecular Formula: C21H16F5N3O6
• Molecular Weight: 501.36 g/mol
• Exact Mass: 501.10
• IUPAC Name: 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: O=C(COc1ccc2c(c1)OC(F)(F)O2)NC12CC(C(=O)Nc3ccc(OC(F)(F)F)cn3)(C1)C2
• InChI: InChI=1S/C21H16F5N3O6/c22-20(23,24)33-12-2-4-15(27-6-12)28-17(31)18-8-19(9-18,10-18)29-16(30)7-32-11-1-3-13-14(5-11)35-21(25,26)34-13/h1-6H,7-10H2,(H,29,30)(H,27,28,31)
• InChIKey: XQHPVBPCGWTACQ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 108.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.36
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 154698458) is 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide is O=C(COc1ccc2c(c1)OC(F)(F)O2)NC12CC(C(=O)Nc3ccc(OC(F)(F)F)cn3)(C1)C2.

What is the InChIKey of 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is XQHPVBPCGWTACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O6/c22-20(23,24)33-12-2-4-15(27-6-12)28-17(31)18-8-19(9-18,10-18)29-16(30)7-32-11-1-3-13-14(5-11)35-21(25,26)34-13/h1-6H,7-10H2,(H,29,30)(H,27,28,31).

What are the key properties of 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide?

3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 501.36 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 154698458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).