4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one

C24H35BrFN3O — CID 23029343

About 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one

4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one (PubChem CID 23029343) has the molecular formula C24H35BrFN3O and a molecular weight of 480.47 g/mol. Its IUPAC name is 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one
• PubChem CID: 23029343
• Molecular Formula: C24H35BrFN3O
• Molecular Weight: 480.47 g/mol
• Exact Mass: 479.19
• IUPAC Name: 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one
• SMILES: O=C1NC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CCN1C1CCCCC1
• InChI: InChI=1S/C24H35BrFN3O/c25-23-7-6-20(26)17-19(23)16-18-8-12-28(13-9-18)14-10-21-11-15-29(24(30)27-21)22-4-2-1-3-5-22/h6-7,17-18,21-22H,1-5,8-16H2,(H,27,30)
• InChIKey: DNAHLDJSPRIIDQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one?

The IUPAC name of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one (CID 23029343) is 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one.

What is the SMILES notation for 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one?

The canonical SMILES for 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one is O=C1NC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CCN1C1CCCCC1.

What is the InChIKey of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one?

The InChIKey is DNAHLDJSPRIIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BrFN3O/c25-23-7-6-20(26)17-19(23)16-18-8-12-28(13-9-18)14-10-21-11-15-29(24(30)27-21)22-4-2-1-3-5-22/h6-7,17-18,21-22H,1-5,8-16H2,(H,27,30).

What are the key properties of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one?

4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one has a molecular weight of 480.47 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one is sourced from PubChem (CID 23029343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).