2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

C31H41F3N2O5 — CID 46103418

About 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (PubChem CID 46103418) has the molecular formula C31H41F3N2O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

• Compound Name: 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
• PubChem CID: 46103418
• Molecular Formula: C31H41F3N2O5
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.30
• IUPAC Name: 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1
• InChI: InChI=1S/C31H41F3N2O5/c1-21(2)26-10-5-22(3)15-28(26)41-20-30(38)36-12-4-11-35(13-14-36)17-25-16-27(37)29(19-39-25)40-18-23-6-8-24(9-7-23)31(32,33)34/h6-9,16,19,21-22,26,28H,4-5,10-15,17-18,20H2,1-3H3/t22-,26+,28-/m1/s1
• InChIKey: RRLIGQHCSFXOOX-AEAGWUPHSA-N
• XLogP: 5.75
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?

The IUPAC name of 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (CID 46103418) is 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.

What is the SMILES notation for 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?

The canonical SMILES for 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1.

What is the InChIKey of 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?

The InChIKey is RRLIGQHCSFXOOX-AEAGWUPHSA-N. The full InChI is InChI=1S/C31H41F3N2O5/c1-21(2)26-10-5-22(3)15-28(26)41-20-30(38)36-12-4-11-35(13-14-36)17-25-16-27(37)29(19-39-25)40-18-23-6-8-24(9-7-23)31(32,33)34/h6-9,16,19,21-22,26,28H,4-5,10-15,17-18,20H2,1-3H3/t22-,26+,28-/m1/s1.

What are the key properties of 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?

2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one has a molecular weight of 578.67 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 46103418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).