(2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C34H47FN2O9S — CID 86671923

About (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

(2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 86671923) has the molecular formula C34H47FN2O9S and a molecular weight of 678.82 g/mol. Its IUPAC name is (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

• Compound Name: (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
• PubChem CID: 86671923
• Molecular Formula: C34H47FN2O9S
• Molecular Weight: 678.82 g/mol
• Exact Mass: 678.30
• IUPAC Name: (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
• SMILES: C[C@@](CCn1ccc(-c2ccc(OCC3CCC(OC4CCCCO4)CC3)cc2F)cc1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
• InChI: InChI=1S/C34H47FN2O9S/c1-34(47(2,40)41,33(39)36-46-32-8-4-6-20-43-32)16-18-37-17-15-25(21-30(37)38)28-14-13-27(22-29(28)35)44-23-24-9-11-26(12-10-24)45-31-7-3-5-19-42-31/h13-15,17,21-22,24,26,31-32H,3-12,16,18-20,23H2,1-2H3,(H,36,39)/t24?,26?,31?,32?,34-/m1/s1
• InChIKey: JFGINBBPGSTMGA-XQPVZZAPSA-N
• XLogP: 4.90
• TPSA: 131.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.82
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

The IUPAC name of (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 86671923) is (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

What is the SMILES notation for (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

The canonical SMILES for (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is C[C@@](CCn1ccc(-c2ccc(OCC3CCC(OC4CCCCO4)CC3)cc2F)cc1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O.

What is the InChIKey of (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

The InChIKey is JFGINBBPGSTMGA-XQPVZZAPSA-N. The full InChI is InChI=1S/C34H47FN2O9S/c1-34(47(2,40)41,33(39)36-46-32-8-4-6-20-43-32)16-18-37-17-15-25(21-30(37)38)28-14-13-27(22-29(28)35)44-23-24-9-11-26(12-10-24)45-31-7-3-5-19-42-31/h13-15,17,21-22,24,26,31-32H,3-12,16,18-20,23H2,1-2H3,(H,36,39)/t24?,26?,31?,32?,34-/m1/s1.

What are the key properties of (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

(2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 678.82 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 86671923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).