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

C29H39FN2O5 — CID 46083974

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

5-[(4-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46083974) has the molecular formula C29H39FN2O5 and a molecular weight of 514.64 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

• Compound Name: 5-[(4-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]methyl]pyran-4-one
• PubChem CID: 46083974
• Molecular Formula: C29H39FN2O5
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.28
• IUPAC Name: 5-[(4-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]methyl]pyran-4-one
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
• InChI: InChI=1S/C29H39FN2O5/c1-20(2)25-9-4-21(3)14-27(25)37-19-29(34)32-12-10-31(11-13-32)16-24-15-26(33)28(18-35-24)36-17-22-5-7-23(30)8-6-22/h5-8,15,18,20-21,25,27H,4,9-14,16-17,19H2,1-3H3/t21-,25+,27-/m1/s1
• InChIKey: SMNGDRRWMZUTRT-NKPLSRDGSA-N
• XLogP: 4.48
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]methyl]pyran-4-one (CID 46083974) is 5-[(4-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]methyl]pyran-4-one.

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

The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]methyl]pyran-4-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.

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

The InChIKey is SMNGDRRWMZUTRT-NKPLSRDGSA-N. The full InChI is InChI=1S/C29H39FN2O5/c1-20(2)25-9-4-21(3)14-27(25)37-19-29(34)32-12-10-31(11-13-32)16-24-15-26(33)28(18-35-24)36-17-22-5-7-23(30)8-6-22/h5-8,15,18,20-21,25,27H,4,9-14,16-17,19H2,1-3H3/t21-,25+,27-/m1/s1.

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

5-[(4-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 514.64 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluorophenyl)methoxy]-2-[[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46083974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).