4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide

C40H51F2N5O5 — CID 170026440

About 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide

4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide (PubChem CID 170026440) has the molecular formula C40H51F2N5O5 and a molecular weight of 719.87 g/mol. Its IUPAC name is 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide
• PubChem CID: 170026440
• Molecular Formula: C40H51F2N5O5
• Molecular Weight: 719.87 g/mol
• Exact Mass: 719.39
• IUPAC Name: 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)Nc1ccc(N2CCC(C(=O)CN3CCC(Cc4c(F)cc(-c5cn(C)c(=O)c(C)c5C)cc4OC)CC3)CC2)c(F)c1
• InChI: InChI=1S/C40H51F2N5O5/c1-25-26(2)40(51)45(4)22-33(25)29-19-34(41)32(38(20-29)52-5)18-27-10-14-46(15-11-27)23-37(49)28-12-16-47(17-13-28)36-8-6-30(21-35(36)42)44-31(24-48)7-9-39(50)43-3/h6,8,19-22,24,27-28,31,44H,7,9-18,23H2,1-5H3,(H,43,50)
• InChIKey: GNFNCODVMPUREK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.87
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide (CID 170026440) is 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)Nc1ccc(N2CCC(C(=O)CN3CCC(Cc4c(F)cc(-c5cn(C)c(=O)c(C)c5C)cc4OC)CC3)CC2)c(F)c1.

What is the InChIKey of 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide?

The InChIKey is GNFNCODVMPUREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F2N5O5/c1-25-26(2)40(51)45(4)22-33(25)29-19-34(41)32(38(20-29)52-5)18-27-10-14-46(15-11-27)23-37(49)28-12-16-47(17-13-28)36-8-6-30(21-35(36)42)44-31(24-48)7-9-39(50)43-3/h6,8,19-22,24,27-28,31,44H,7,9-18,23H2,1-5H3,(H,43,50).

What are the key properties of 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide?

4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide has a molecular weight of 719.87 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[4-[2-[4-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170026440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).