5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C32H49F3N4O6 — CID 161264244

About 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 161264244) has the molecular formula C32H49F3N4O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 161264244
• Molecular Formula: C32H49F3N4O6
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.36
• IUPAC Name: 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)noc3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H48N4O4.C2HF3O2/c1-4-5-11-25-21-34(20-24-9-7-6-8-10-24)29(36)37-30(25)14-18-32(19-15-30)26-12-16-33(17-13-26)28(35)27-22(2)31-38-23(27)3;3-2(4,5)1(6)7/h24-26H,4-21H2,1-3H3;(H,6,7)
• InChIKey: VCYQBGKJTYTYSO-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 161264244) is 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)noc3C)CC1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is VCYQBGKJTYTYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O4.C2HF3O2/c1-4-5-11-25-21-34(20-24-9-7-6-8-10-24)29(36)37-30(25)14-18-32(19-15-30)26-12-16-33(17-13-26)28(35)27-22(2)31-38-23(27)3;3-2(4,5)1(6)7/h24-26H,4-21H2,1-3H3;(H,6,7).

What are the key properties of 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 642.76 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161264244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).