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

C30H45F3N4O6 — CID 162321431

About 4-butyl-3-(cyclohexylmethyl)-8-[1-(5-methyl-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-(5-methyl-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 162321431) has the molecular formula C30H45F3N4O6 and a molecular weight of 614.71 g/mol. Its IUPAC name is 4-butyl-3-(cyclohexylmethyl)-8-[1-(5-methyl-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-(5-methyl-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: 162321431
• Molecular Formula: C30H45F3N4O6
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.33
• IUPAC Name: 4-butyl-3-(cyclohexylmethyl)-8-[1-(5-methyl-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)c3cnoc3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H44N4O4.C2HF3O2/c1-3-4-10-25-28(35-27(34)32(25)20-22-8-6-5-7-9-22)13-17-30(18-14-28)23-11-15-31(16-12-23)26(33)24-19-29-36-21(24)2;3-2(4,5)1(6)7/h19,22-23,25H,3-18,20H2,1-2H3;(H,6,7)
• InChIKey: OOJZPOHKGREYLG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	5.65
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-(5-methyl-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-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 162321431) is 4-butyl-3-(cyclohexylmethyl)-8-[1-(5-methyl-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-(5-methyl-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-(5-methyl-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)c3cnoc3C)CC1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 4-butyl-3-(cyclohexylmethyl)-8-[1-(5-methyl-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 OOJZPOHKGREYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O4.C2HF3O2/c1-3-4-10-25-28(35-27(34)32(25)20-22-8-6-5-7-9-22)13-17-30(18-14-28)23-11-15-31(16-12-23)26(33)24-19-29-36-21(24)2;3-2(4,5)1(6)7/h19,22-23,25H,3-18,20H2,1-2H3;(H,6,7).

What are the key properties of 4-butyl-3-(cyclohexylmethyl)-8-[1-(5-methyl-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-(5-methyl-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 614.71 g/mol, XLogP of 5.65, 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-(5-methyl-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 162321431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).