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

C15H27F4N5O2 — CID 140900643

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

1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900643) has the molecular formula C15H27F4N5O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
• PubChem CID: 140900643
• Molecular Formula: C15H27F4N5O2
• Molecular Weight: 385.41 g/mol
• Exact Mass: 385.21
• IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCCO)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
• InChI: InChI=1S/C15H27F4N5O2/c1-8-6-12(20-4-5-25)23-13(21-8)24-14(26)22-9-2-3-11(16)10(7-9)15(17,18)19/h8-13,20-21,23,25H,2-7H2,1H3,(H2,22,24,26)
• InChIKey: LVVBPQRBIIREPM-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 97.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.41
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900643) is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

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

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

The InChIKey is LVVBPQRBIIREPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F4N5O2/c1-8-6-12(20-4-5-25)23-13(21-8)24-14(26)22-9-2-3-11(16)10(7-9)15(17,18)19/h8-13,20-21,23,25H,2-7H2,1H3,(H2,22,24,26).

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

1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 385.41 g/mol, XLogP of 0.52, 5 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-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).