1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea

C16H27ClF5N5O2 — CID 140900492

About 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900492) has the molecular formula C16H27ClF5N5O2 and a molecular weight of 451.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea
• PubChem CID: 140900492
• Molecular Formula: C16H27ClF5N5O2
• Molecular Weight: 451.87 g/mol
• Exact Mass: 451.18
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCC(F)(F)CO)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
• InChI: InChI=1S/C16H27ClF5N5O2/c1-8-4-12(23-6-15(18,19)7-28)26-13(24-8)27-14(29)25-9-2-3-11(17)10(5-9)16(20,21)22/h8-13,23-24,26,28H,2-7H2,1H3,(H2,25,27,29)
• InChIKey: ZUZKSYFNKBEUFA-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 97.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.87
LogP ≤ 5	1.42
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-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea (CID 140900492) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCC(F)(F)CO)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-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea?

The InChIKey is ZUZKSYFNKBEUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClF5N5O2/c1-8-4-12(23-6-15(18,19)7-28)26-13(24-8)27-14(29)25-9-2-3-11(17)10(5-9)16(20,21)22/h8-13,23-24,26,28H,2-7H2,1H3,(H2,25,27,29).

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 451.87 g/mol, XLogP of 1.42, 6 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-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).