1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea

C18H33F4N7O — CID 140900404

About 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea

1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900404) has the molecular formula C18H33F4N7O and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea
• PubChem CID: 140900404
• Molecular Formula: C18H33F4N7O
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.27
• IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCCC2CNCN2)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
• InChI: InChI=1S/C18H33F4N7O/c1-10-6-15(24-5-4-12-8-23-9-25-12)28-16(26-10)29-17(30)27-11-2-3-14(19)13(7-11)18(20,21)22/h10-16,23-26,28H,2-9H2,1H3,(H2,27,29,30)
• InChIKey: ICBOZRXYZKDSQZ-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 101.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900404) is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea?

The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCC2CNCN2)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1.

What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea?

The InChIKey is ICBOZRXYZKDSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F4N7O/c1-10-6-15(24-5-4-12-8-23-9-25-12)28-16(26-10)29-17(30)27-11-2-3-14(19)13(7-11)18(20,21)22/h10-16,23-26,28H,2-9H2,1H3,(H2,27,29,30).

What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea?

1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 439.50 g/mol, XLogP of 0.43, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).