N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide

C25H23F5N4O — CID 42857690

About N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide

N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide (PubChem CID 42857690) has the molecular formula C25H23F5N4O and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 42857690
• Molecular Formula: C25H23F5N4O
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.18
• IUPAC Name: N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1ccc(N2CCCN(Cc3ccc(F)cc3F)CC2)nc1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H23F5N4O/c26-18-7-6-17(22(27)14-18)16-33-10-3-11-34(13-12-33)23-9-8-19(15-31-23)32-24(35)20-4-1-2-5-21(20)25(28,29)30/h1-2,4-9,14-15H,3,10-13,16H2,(H,32,35)
• InChIKey: LZSQLYZQHVBLSW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide (CID 42857690) is N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide is O=C(Nc1ccc(N2CCCN(Cc3ccc(F)cc3F)CC2)nc1)c1ccccc1C(F)(F)F.

What is the InChIKey of N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?

The InChIKey is LZSQLYZQHVBLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N4O/c26-18-7-6-17(22(27)14-18)16-33-10-3-11-34(13-12-33)23-9-8-19(15-31-23)32-24(35)20-4-1-2-5-21(20)25(28,29)30/h1-2,4-9,14-15H,3,10-13,16H2,(H,32,35).

What are the key properties of N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?

N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide has a molecular weight of 490.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 42857690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).