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

C31H46F3N3O6S — CID 158574656

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

8-[1-(benzenesulfonyl)piperidin-4-yl]-4-butyl-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 158574656) has the molecular formula C31H46F3N3O6S and a molecular weight of 645.79 g/mol. Its IUPAC name is 8-[1-(benzenesulfonyl)piperidin-4-yl]-4-butyl-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[1-(benzenesulfonyl)piperidin-4-yl]-4-butyl-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 158574656
• Molecular Formula: C31H46F3N3O6S
• Molecular Weight: 645.79 g/mol
• Exact Mass: 645.31
• IUPAC Name: 8-[1-(benzenesulfonyl)piperidin-4-yl]-4-butyl-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(S(=O)(=O)c3ccccc3)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H45N3O4S.C2HF3O2/c1-2-3-14-27-29(36-28(33)32(27)23-24-10-6-4-7-11-24)17-21-30(22-18-29)25-15-19-31(20-16-25)37(34,35)26-12-8-5-9-13-26;3-2(4,5)1(6)7/h5,8-9,12-13,24-25,27H,2-4,6-7,10-11,14-23H2,1H3;(H,6,7)
• InChIKey: HSMYIDIZWSSHGD-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.79
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-[1-(benzenesulfonyl)piperidin-4-yl]-4-butyl-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 158574656) is 8-[1-(benzenesulfonyl)piperidin-4-yl]-4-butyl-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 8-[1-(benzenesulfonyl)piperidin-4-yl]-4-butyl-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(S(=O)(=O)c3ccccc3)CC1)CC2.O=C(O)C(F)(F)F.

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

The InChIKey is HSMYIDIZWSSHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O4S.C2HF3O2/c1-2-3-14-27-29(36-28(33)32(27)23-24-10-6-4-7-11-24)17-21-30(22-18-29)25-15-19-31(20-16-25)37(34,35)26-12-8-5-9-13-26;3-2(4,5)1(6)7/h5,8-9,12-13,24-25,27H,2-4,6-7,10-11,14-23H2,1H3;(H,6,7).

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

8-[1-(benzenesulfonyl)piperidin-4-yl]-4-butyl-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 645.79 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(benzenesulfonyl)piperidin-4-yl]-4-butyl-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158574656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).