4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid

C26H23ClF2N4O6 — CID 154021227

About 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid

4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid (PubChem CID 154021227) has the molecular formula C26H23ClF2N4O6 and a molecular weight of 560.94 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid
• PubChem CID: 154021227
• Molecular Formula: C26H23ClF2N4O6
• Molecular Weight: 560.94 g/mol
• Exact Mass: 560.13
• IUPAC Name: 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid
• SMILES: COCCC(C(=O)Nc1ccc(C(=O)O)cc1)N1CC=C(c2cc(Cl)ccc2-c2nnc(C(F)F)o2)C(=O)C1
• InChI: InChI=1S/C26H23ClF2N4O6/c1-38-11-9-20(23(35)30-16-5-2-14(3-6-16)26(36)37)33-10-8-17(21(34)13-33)19-12-15(27)4-7-18(19)24-31-32-25(39-24)22(28)29/h2-8,12,20,22H,9-11,13H2,1H3,(H,30,35)(H,36,37)
• InChIKey: KUBFTEFMNKPTFV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.94
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid (CID 154021227) is 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid is COCCC(C(=O)Nc1ccc(C(=O)O)cc1)N1CC=C(c2cc(Cl)ccc2-c2nnc(C(F)F)o2)C(=O)C1.

What is the InChIKey of 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid?

The InChIKey is KUBFTEFMNKPTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N4O6/c1-38-11-9-20(23(35)30-16-5-2-14(3-6-16)26(36)37)33-10-8-17(21(34)13-33)19-12-15(27)4-7-18(19)24-31-32-25(39-24)22(28)29/h2-8,12,20,22H,9-11,13H2,1H3,(H,30,35)(H,36,37).

What are the key properties of 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid?

4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid has a molecular weight of 560.94 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 154021227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).