[4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate

C25H29F6N3O5 — CID 87152991

About [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate

[4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 87152991) has the molecular formula C25H29F6N3O5 and a molecular weight of 565.51 g/mol. Its IUPAC name is [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 87152991
• Molecular Formula: C25H29F6N3O5
• Molecular Weight: 565.51 g/mol
• Exact Mass: 565.20
• IUPAC Name: [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: COC(C)(C)CNCc1c(C(=O)NC2CCC(OC(=O)C(F)(F)F)CC2)noc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H29F6N3O5/c1-23(2,37-3)13-32-12-18-19(34-39-20(18)14-4-6-15(7-5-14)24(26,27)28)21(35)33-16-8-10-17(11-9-16)38-22(36)25(29,30)31/h4-7,16-17,32H,8-13H2,1-3H3,(H,33,35)
• InChIKey: HRGMNSREZODSBI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 87152991) is [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate is COC(C)(C)CNCc1c(C(=O)NC2CCC(OC(=O)C(F)(F)F)CC2)noc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The InChIKey is HRGMNSREZODSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F6N3O5/c1-23(2,37-3)13-32-12-18-19(34-39-20(18)14-4-6-15(7-5-14)24(26,27)28)21(35)33-16-8-10-17(11-9-16)38-22(36)25(29,30)31/h4-7,16-17,32H,8-13H2,1-3H3,(H,33,35).

What are the key properties of [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

[4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 565.51 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87152991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).