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

C16H28F5N5O2 — CID 140900548

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

1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900548) has the molecular formula C16H28F5N5O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
• PubChem CID: 140900548
• Molecular Formula: C16H28F5N5O2
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.22
• IUPAC Name: 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
• SMILES: CC1CC(NCC(F)(F)CO)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1
• InChI: InChI=1S/C16H28F5N5O2/c1-9-5-12(22-7-15(17,18)8-27)25-13(23-9)26-14(28)24-11-4-2-3-10(6-11)16(19,20)21/h9-13,22-23,25,27H,2-8H2,1H3,(H2,24,26,28)
• InChIKey: CKQJOQXGSXNQEB-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 97.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 140900548) is 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea.

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

The canonical SMILES for 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea is CC1CC(NCC(F)(F)CO)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1.

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

The InChIKey is CKQJOQXGSXNQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F5N5O2/c1-9-5-12(22-7-15(17,18)8-27)25-13(23-9)26-14(28)24-11-4-2-3-10(6-11)16(19,20)21/h9-13,22-23,25,27H,2-8H2,1H3,(H2,24,26,28).

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

1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 417.42 g/mol, XLogP of 1.21, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).