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

C25H24F5N5O — CID 42857780

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

1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea (PubChem CID 42857780) has the molecular formula C25H24F5N5O and a molecular weight of 505.49 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
• PubChem CID: 42857780
• Molecular Formula: C25H24F5N5O
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.19
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(N2CCCN(Cc3ccccc3C(F)(F)F)CC2)nc1)Nc1ccc(F)cc1F
• InChI: InChI=1S/C25H24F5N5O/c26-18-6-8-22(21(27)14-18)33-24(36)32-19-7-9-23(31-15-19)35-11-3-10-34(12-13-35)16-17-4-1-2-5-20(17)25(28,29)30/h1-2,4-9,14-15H,3,10-13,16H2,(H2,32,33,36)
• InChIKey: HQJYDFQKSWESAX-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea (CID 42857780) is 1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea.

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

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea is O=C(Nc1ccc(N2CCCN(Cc3ccccc3C(F)(F)F)CC2)nc1)Nc1ccc(F)cc1F.

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

The InChIKey is HQJYDFQKSWESAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N5O/c26-18-6-8-22(21(27)14-18)33-24(36)32-19-7-9-23(31-15-19)35-11-3-10-34(12-13-35)16-17-4-1-2-5-20(17)25(28,29)30/h1-2,4-9,14-15H,3,10-13,16H2,(H2,32,33,36).

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

1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea has a molecular weight of 505.49 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 42857780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).