4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid

C27H31F3N2O4 — CID 156843874

About 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid

4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 156843874) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 156843874
• Molecular Formula: C27H31F3N2O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=c1c(O)c(CN2CCC(Cc3ccccc3)CC2)ccn1CC1=CCCC=C1
• InChI: InChI=1S/C25H30N2O2.C2HF3O2/c28-24-23(13-16-27(25(24)29)18-22-9-5-2-6-10-22)19-26-14-11-21(12-15-26)17-20-7-3-1-4-8-20;3-2(4,5)1(6)7/h1,3-5,7-10,13,16,21,28H,2,6,11-12,14-15,17-19H2;(H,6,7)
• InChIKey: XGWFGTYNDFMHDO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 82.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid (CID 156843874) is 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1c(O)c(CN2CCC(Cc3ccccc3)CC2)ccn1CC1=CCCC=C1.

What is the InChIKey of 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is XGWFGTYNDFMHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2.C2HF3O2/c28-24-23(13-16-27(25(24)29)18-22-9-5-2-6-10-22)19-26-14-11-21(12-15-26)17-20-7-3-1-4-8-20;3-2(4,5)1(6)7/h1,3-5,7-10,13,16,21,28H,2,6,11-12,14-15,17-19H2;(H,6,7).

What are the key properties of 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid?

4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 504.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-benzylpiperidin-1-yl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)-3-hydroxypyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156843874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).