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

C34H50F3N3O5 — CID 157214468

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

4-butyl-3-(cyclohexylmethyl)-8-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 157214468) has the molecular formula C34H50F3N3O5 and a molecular weight of 637.78 g/mol. Its IUPAC name is 4-butyl-3-(cyclohexylmethyl)-8-[1-(2,3-dimethylbenzoyl)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-(2,3-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 157214468
• Molecular Formula: C34H50F3N3O5
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.37
• IUPAC Name: 4-butyl-3-(cyclohexylmethyl)-8-[1-(2,3-dimethylbenzoyl)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)c3cccc(C)c3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H49N3O3.C2HF3O2/c1-4-5-14-29-32(38-31(37)35(29)23-26-11-7-6-8-12-26)17-21-33(22-18-32)27-15-19-34(20-16-27)30(36)28-13-9-10-24(2)25(28)3;3-2(4,5)1(6)7/h9-10,13,26-27,29H,4-8,11-12,14-23H2,1-3H3;(H,6,7)
• InChIKey: ASGIZIJAZXZAIT-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(cyclohexylmethyl)-8-[1-(2,3-dimethylbenzoyl)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-(2,3-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 157214468) is 4-butyl-3-(cyclohexylmethyl)-8-[1-(2,3-dimethylbenzoyl)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-(2,3-dimethylbenzoyl)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-(2,3-dimethylbenzoyl)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)c3cccc(C)c3C)CC1)CC2.O=C(O)C(F)(F)F.

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

The InChIKey is ASGIZIJAZXZAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O3.C2HF3O2/c1-4-5-14-29-32(38-31(37)35(29)23-26-11-7-6-8-12-26)17-21-33(22-18-32)27-15-19-34(20-16-27)30(36)28-13-9-10-24(2)25(28)3;3-2(4,5)1(6)7/h9-10,13,26-27,29H,4-8,11-12,14-23H2,1-3H3;(H,6,7).

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

4-butyl-3-(cyclohexylmethyl)-8-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 637.78 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-3-(cyclohexylmethyl)-8-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157214468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).