4-butyl-3-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C34H42F5N3O5 — CID 157474821

About 4-butyl-3-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

4-butyl-3-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 157474821) has the molecular formula C34H42F5N3O5 and a molecular weight of 667.72 g/mol. Its IUPAC name is 4-butyl-3-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-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-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 157474821
• Molecular Formula: C34H42F5N3O5
• Molecular Weight: 667.72 g/mol
• Exact Mass: 667.30
• IUPAC Name: 4-butyl-3-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1N(Cc2c(F)cccc2F)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H41F2N3O3.C2HF3O2/c1-4-5-12-28-32(40-31(39)37(28)21-25-26(33)10-7-11-27(25)34)15-19-35(20-16-32)24-13-17-36(18-14-24)30(38)29-22(2)8-6-9-23(29)3;3-2(4,5)1(6)7/h6-11,24,28H,4-5,12-21H2,1-3H3;(H,6,7)
• InChIKey: BVLVFWATHPVNKE-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.72
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-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-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 157474821) is 4-butyl-3-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-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-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-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-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCCCC1N(Cc2c(F)cccc2F)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 4-butyl-3-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is BVLVFWATHPVNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N3O3.C2HF3O2/c1-4-5-12-28-32(40-31(39)37(28)21-25-26(33)10-7-11-27(25)34)15-19-35(20-16-32)24-13-17-36(18-14-24)30(38)29-22(2)8-6-9-23(29)3;3-2(4,5)1(6)7/h6-11,24,28H,4-5,12-21H2,1-3H3;(H,6,7).

What are the key properties of 4-butyl-3-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

4-butyl-3-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 667.72 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-3-[(2,6-difluorophenyl)methyl]-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157474821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).