4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C31H29F2N3O4 — CID 4252668

About 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 4252668) has the molecular formula C31H29F2N3O4 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 4252668
• Molecular Formula: C31H29F2N3O4
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.21
• IUPAC Name: 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1ccc(C2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccc(F)cc1F
• InChI: InChI=1S/C31H29F2N3O4/c1-17-11-12-34-27(13-17)36-31(38)28-18(2)35-23-5-4-6-24(37)30(23)29(28)19-7-9-25(39-3)20(14-19)16-40-26-10-8-21(32)15-22(26)33/h7-15,29,35H,4-6,16H2,1-3H3,(H,34,36,38)
• InChIKey: PFMHFMMSFYPXOH-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 4252668) is 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc(C2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccc(F)cc1F.

What is the InChIKey of 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is PFMHFMMSFYPXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O4/c1-17-11-12-34-27(13-17)36-31(38)28-18(2)35-23-5-4-6-24(37)30(23)29(28)19-7-9-25(39-3)20(14-19)16-40-26-10-8-21(32)15-22(26)33/h7-15,29,35H,4-6,16H2,1-3H3,(H,34,36,38).

What are the key properties of 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4252668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).