1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide

C29H28F3N3O5 — CID 170287666

About 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide

1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 170287666) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 170287666
• Molecular Formula: C29H28F3N3O5
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.20
• IUPAC Name: 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: Cc1c(OCc2ccccc2)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1C1CN(C=O)C(C)CCC1=O
• InChI: InChI=1S/C29H28F3N3O5/c1-17-8-9-26(37)25(14-34(17)16-36)35-13-22(29(39)33-12-21-23(31)10-20(30)11-24(21)32)27(38)28(18(35)2)40-15-19-6-4-3-5-7-19/h3-7,10-11,13,16-17,25H,8-9,12,14-15H2,1-2H3,(H,33,39)
• InChIKey: PPSWXOPHQWMDAJ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide (CID 170287666) is 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide is Cc1c(OCc2ccccc2)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1C1CN(C=O)C(C)CCC1=O.

What is the InChIKey of 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is PPSWXOPHQWMDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-17-8-9-26(37)25(14-34(17)16-36)35-13-22(29(39)33-12-21-23(31)10-20(30)11-24(21)32)27(38)28(18(35)2)40-15-19-6-4-3-5-7-19/h3-7,10-11,13,16-17,25H,8-9,12,14-15H2,1-2H3,(H,33,39).

What are the key properties of 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?

1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 555.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-formyl-7-methyl-4-oxoazepan-3-yl)-6-methyl-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 170287666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).