2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid

C26H23F3N2O3 — CID 75202139

About 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid

2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 75202139) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
• PubChem CID: 75202139
• Molecular Formula: C26H23F3N2O3
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.17
• IUPAC Name: 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
• SMILES: Cc1ccc(Nc2ccc(-c3ccc4c(c3)CCC(CC(=O)O)(CC(F)(F)F)C4=O)nc2)cc1
• InChI: InChI=1S/C26H23F3N2O3/c1-16-2-5-19(6-3-16)31-20-7-9-22(30-14-20)18-4-8-21-17(12-18)10-11-25(24(21)34,13-23(32)33)15-26(27,28)29/h2-9,12,14,31H,10-11,13,15H2,1H3,(H,32,33)
• InChIKey: VTCJPXBSLVBMHM-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The IUPAC name of 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (CID 75202139) is 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.

What is the SMILES notation for 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The canonical SMILES for 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid is Cc1ccc(Nc2ccc(-c3ccc4c(c3)CCC(CC(=O)O)(CC(F)(F)F)C4=O)nc2)cc1.

What is the InChIKey of 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The InChIKey is VTCJPXBSLVBMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-16-2-5-19(6-3-16)31-20-7-9-22(30-14-20)18-4-8-21-17(12-18)10-11-25(24(21)34,13-23(32)33)15-26(27,28)29/h2-9,12,14,31H,10-11,13,15H2,1H3,(H,32,33).

What are the key properties of 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 468.48 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 75202139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).