6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid

C29H29F3N2O5 — CID 22348178

About 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid

6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid (PubChem CID 22348178) has the molecular formula C29H29F3N2O5 and a molecular weight of 542.55 g/mol. Its IUPAC name is 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 22348178
• Molecular Formula: C29H29F3N2O5
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.20
• IUPAC Name: 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2oc(=O)cc(NC3CCN(Cc4ccc5ccc(C)cc5c4)CC3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H28N2O3.C2HF3O2/c1-18-3-5-20-6-4-19(14-21(20)13-18)17-29-11-9-22(10-12-29)28-25-16-27(30)32-26-8-7-23(31-2)15-24(25)26;3-2(4,5)1(6)7/h3-8,13-16,22,28H,9-12,17H2,1-2H3;(H,6,7)
• InChIKey: JJUJZTUIKYYUFP-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 92.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid (CID 22348178) is 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid is COc1ccc2oc(=O)cc(NC3CCN(Cc4ccc5ccc(C)cc5c4)CC3)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is JJUJZTUIKYYUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3.C2HF3O2/c1-18-3-5-20-6-4-19(14-21(20)13-18)17-29-11-9-22(10-12-29)28-25-16-27(30)32-26-8-7-23(31-2)15-24(25)26;3-2(4,5)1(6)7/h3-8,13-16,22,28H,9-12,17H2,1-2H3;(H,6,7).

What are the key properties of 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid?

6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 542.55 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22348178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).