4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide

C35H40F4N4O6 — CID 166933733

About 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide

4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide (PubChem CID 166933733) has the molecular formula C35H40F4N4O6 and a molecular weight of 688.72 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 166933733
• Molecular Formula: C35H40F4N4O6
• Molecular Weight: 688.72 g/mol
• Exact Mass: 688.29
• IUPAC Name: 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide
• SMILES: COc1cc(C2CCN(CC(C)(C)O)CC2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)C(CNC(=O)c3ccc(OC(F)F)cc3)C2=O)c1
• InChI: InChI=1S/C35H40F4N4O6/c1-35(2,46)19-42-11-9-20(10-12-42)29-15-24(48-4)16-30(41-29)43-18-26(31-27(36)13-23(47-3)14-28(31)37)25(33(43)45)17-40-32(44)21-5-7-22(8-6-21)49-34(38)39/h5-8,13-16,20,25-26,34,46H,9-12,17-19H2,1-4H3,(H,40,44)/t25?,26-/m1/s1
• InChIKey: MWHTWKHQESEVJK-FXDYGKIASA-N
• XLogP: 5.11
• TPSA: 113.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.72
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide (CID 166933733) is 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide is COc1cc(C2CCN(CC(C)(C)O)CC2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)C(CNC(=O)c3ccc(OC(F)F)cc3)C2=O)c1.

What is the InChIKey of 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?

The InChIKey is MWHTWKHQESEVJK-FXDYGKIASA-N. The full InChI is InChI=1S/C35H40F4N4O6/c1-35(2,46)19-42-11-9-20(10-12-42)29-15-24(48-4)16-30(41-29)43-18-26(31-27(36)13-23(47-3)14-28(31)37)25(33(43)45)17-40-32(44)21-5-7-22(8-6-21)49-34(38)39/h5-8,13-16,20,25-26,34,46H,9-12,17-19H2,1-4H3,(H,40,44)/t25?,26-/m1/s1.

What are the key properties of 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?

4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide has a molecular weight of 688.72 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 166933733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).