5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C30H43F4N3O5 — CID 159806459

About 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 159806459) has the molecular formula C30H43F4N3O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 159806459
• Molecular Formula: C30H43F4N3O5
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.31
• IUPAC Name: 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1CN(CCF)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H42FN3O3.C2HF3O2/c1-4-5-9-23-20-32(19-14-29)27(34)35-28(23)12-17-30(18-13-28)24-10-15-31(16-11-24)26(33)25-21(2)7-6-8-22(25)3;3-2(4,5)1(6)7/h6-8,23-24H,4-5,9-20H2,1-3H3;(H,6,7)
• InChIKey: NKLOKDBVYANSAJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 159806459) is 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CCCCC1CN(CCF)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is NKLOKDBVYANSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42FN3O3.C2HF3O2/c1-4-5-9-23-20-32(19-14-29)27(34)35-28(23)12-17-30(18-13-28)24-10-15-31(16-11-24)26(33)25-21(2)7-6-8-22(25)3;3-2(4,5)1(6)7/h6-8,23-24H,4-5,9-20H2,1-3H3;(H,6,7).

What are the key properties of 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 601.68 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-fluoroethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159806459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).