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

C31H44FN5O2 — CID 58715355

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

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58715355) has the molecular formula C31H44FN5O2 and a molecular weight of 537.72 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

• Compound Name: (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 58715355
• Molecular Formula: C31H44FN5O2
• Molecular Weight: 537.72 g/mol
• Exact Mass: 537.35
• IUPAC Name: (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3)c1C)CC2
• InChI: InChI=1S/C31H44FN5O2/c1-4-5-17-36-29(38)28(20-24-9-7-6-8-10-24)33-30(39)31(36)15-18-35(19-16-31)21-27-22(2)34-37(23(27)3)26-13-11-25(32)12-14-26/h11-14,24,28H,4-10,15-21H2,1-3H3,(H,33,39)/t28-/m0/s1
• InChIKey: KPQMVCIWBNLMBJ-NDEPHWFRSA-N
• XLogP: 5.06
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.72
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58715355) is (3S)-1-butyl-3-(cyclohexylmethyl)-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 (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3)c1C)CC2.

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

The InChIKey is KPQMVCIWBNLMBJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H44FN5O2/c1-4-5-17-36-29(38)28(20-24-9-7-6-8-10-24)33-30(39)31(36)15-18-35(19-16-31)21-27-22(2)34-37(23(27)3)26-13-11-25(32)12-14-26/h11-14,24,28H,4-10,15-21H2,1-3H3,(H,33,39)/t28-/m0/s1.

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

(3S)-1-butyl-3-(cyclohexylmethyl)-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 537.72 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-butyl-3-(cyclohexylmethyl)-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 58715355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).