1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea

C19H34ClF3N6O — CID 140900600

About 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea (PubChem CID 140900600) has the molecular formula C19H34ClF3N6O and a molecular weight of 454.97 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea
• PubChem CID: 140900600
• Molecular Formula: C19H34ClF3N6O
• Molecular Weight: 454.97 g/mol
• Exact Mass: 454.24
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCC2CCCNC2)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
• InChI: InChI=1S/C19H34ClF3N6O/c1-11-7-16(25-10-12-3-2-6-24-9-12)28-17(26-11)29-18(30)27-13-4-5-15(20)14(8-13)19(21,22)23/h11-17,24-26,28H,2-10H2,1H3,(H2,27,29,30)
• InChIKey: DYMAIYGSWKAYFU-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 89.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.97
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea (CID 140900600) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea is CC1CC(NCC2CCCNC2)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea?

The InChIKey is DYMAIYGSWKAYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34ClF3N6O/c1-11-7-16(25-10-12-3-2-6-24-9-12)28-17(26-11)29-18(30)27-13-4-5-15(20)14(8-13)19(21,22)23/h11-17,24-26,28H,2-10H2,1H3,(H2,27,29,30).

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea has a molecular weight of 454.97 g/mol, XLogP of 1.79, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).