4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C31H47F3N4O6 — CID 159229645

About 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 159229645) has the molecular formula C31H47F3N4O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 159229645
• Molecular Formula: C31H47F3N4O6
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.34
• IUPAC Name: 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)noc3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H46N4O4.C2HF3O2/c1-4-5-11-25-29(36-28(35)33(25)20-23-9-7-6-8-10-23)14-18-31(19-15-29)24-12-16-32(17-13-24)27(34)26-21(2)30-37-22(26)3;3-2(4,5)1(6)7/h23-25H,4-20H2,1-3H3;(H,6,7)
• InChIKey: KSSUGLSCMUMRFP-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 159229645) is 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)noc3C)CC1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is KSSUGLSCMUMRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O4.C2HF3O2/c1-4-5-11-25-29(36-28(35)33(25)20-23-9-7-6-8-10-23)14-18-31(19-15-29)24-12-16-32(17-13-24)27(34)26-21(2)30-37-22(26)3;3-2(4,5)1(6)7/h23-25H,4-20H2,1-3H3;(H,6,7).

What are the key properties of 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 628.73 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159229645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).