N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide

C21H23F5N4O2 — CID 55432372

About N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide

N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 55432372) has the molecular formula C21H23F5N4O2 and a molecular weight of 458.43 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
• PubChem CID: 55432372
• Molecular Formula: C21H23F5N4O2
• Molecular Weight: 458.43 g/mol
• Exact Mass: 458.17
• IUPAC Name: N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
• SMILES: CC(C(=O)Nc1ccccc1OC(F)F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C21H23F5N4O2/c1-14(19(31)28-16-5-2-3-6-17(16)32-20(22)23)29-9-4-10-30(12-11-29)18-8-7-15(13-27-18)21(24,25)26/h2-3,5-8,13-14,20H,4,9-12H2,1H3,(H,28,31)
• InChIKey: JOAXSYRFDVTHPT-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?

The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (CID 55432372) is N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.

What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?

The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is CC(C(=O)Nc1ccccc1OC(F)F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?

The InChIKey is JOAXSYRFDVTHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N4O2/c1-14(19(31)28-16-5-2-3-6-17(16)32-20(22)23)29-9-4-10-30(12-11-29)18-8-7-15(13-27-18)21(24,25)26/h2-3,5-8,13-14,20H,4,9-12H2,1H3,(H,28,31).

What are the key properties of N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?

N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 458.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 55432372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).