2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

C₂₅H₂₆F₂N₂O₄ — CID 156876722

About 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (PubChem CID 156876722) has the molecular formula C₂₅H₂₆F₂N₂O₄ and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
• PubChem CID: 156876722
• Molecular Formula: C₂₅H₂₆F₂N₂O₄
• Molecular Weight: 456.49 g/mol
• Exact Mass: 456.19
• IUPAC Name: 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCC(F)(F)CC3)c(C)c(=O)c2c1
• InChI: InChI=1S/C25H26F2N2O4/c1-14-12-18(16(3)28-20-7-5-4-6-17(20)24(31)32)22-19(13-14)21(30)15(2)23(33-22)29-10-8-25(26,27)9-11-29/h4-7,12-13,16,28H,8-11H2,1-3H3,(H,31,32)/t16-/m1/s1
• InChIKey: SWTVUVSJEIXARA-MRXNPFEDSA-N
• XLogP: 5.52
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.49
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (CID 156876722) is 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCC(F)(F)CC3)c(C)c(=O)c2c1.

What is the InChIKey of 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?

The InChIKey is SWTVUVSJEIXARA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c1-14-12-18(16(3)28-20-7-5-4-6-17(20)24(31)32)22-19(13-14)21(30)15(2)23(33-22)29-10-8-25(26,27)9-11-29/h4-7,12-13,16,28H,8-11H2,1-3H3,(H,31,32)/t16-/m1/s1.

What are the key properties of 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid has a molecular weight of 456.49 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 156876722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156876722 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.