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

C17H31F4N5O2 — CID 140900479

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

1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900479) has the molecular formula C17H31F4N5O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
• PubChem CID: 140900479
• Molecular Formula: C17H31F4N5O2
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.24
• IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCCCCO)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
• InChI: InChI=1S/C17H31F4N5O2/c1-10-8-14(22-6-2-3-7-27)25-15(23-10)26-16(28)24-11-4-5-13(18)12(9-11)17(19,20)21/h10-15,22-23,25,27H,2-9H2,1H3,(H2,24,26,28)
• InChIKey: NIYRNLXAZSNNKR-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 97.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900479) is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea.

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

The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCCO)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-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?

The InChIKey is NIYRNLXAZSNNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F4N5O2/c1-10-8-14(22-6-2-3-7-27)25-15(23-10)26-16(28)24-11-4-5-13(18)12(9-11)17(19,20)21/h10-15,22-23,25,27H,2-9H2,1H3,(H2,24,26,28).

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

1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 413.46 g/mol, XLogP of 1.30, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).