1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C31H44FN5O3 — CID 22136037

About 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 22136037) has the molecular formula C31H44FN5O3 and a molecular weight of 553.72 g/mol. Its IUPAC name is 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

• Compound Name: 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 22136037
• Molecular Formula: C31H44FN5O3
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.34
• IUPAC Name: 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3)c1C)CC2
• InChI: InChI=1S/C31H44FN5O3/c1-4-5-17-36-29(39)27(28(38)23-9-7-6-8-10-23)33-30(40)31(36)15-18-35(19-16-31)20-26-21(2)34-37(22(26)3)25-13-11-24(32)12-14-25/h11-14,23,27-28,38H,4-10,15-20H2,1-3H3,(H,33,40)
• InChIKey: GUSUXDSRTQMQBF-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The IUPAC name of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 22136037) is 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

What is the SMILES notation for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The canonical SMILES for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3)c1C)CC2.

What is the InChIKey of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The InChIKey is GUSUXDSRTQMQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN5O3/c1-4-5-17-36-29(39)27(28(38)23-9-7-6-8-10-23)33-30(40)31(36)15-18-35(19-16-31)20-26-21(2)34-37(22(26)3)25-13-11-24(32)12-14-25/h11-14,23,27-28,38H,4-10,15-20H2,1-3H3,(H,33,40).

What are the key properties of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 553.72 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 22136037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).