N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C29H31F4N3O6 — CID 123482172

About N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 123482172) has the molecular formula C29H31F4N3O6 and a molecular weight of 593.57 g/mol. Its IUPAC name is N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• PubChem CID: 123482172
• Molecular Formula: C29H31F4N3O6
• Molecular Weight: 593.57 g/mol
• Exact Mass: 593.21
• IUPAC Name: N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC(CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
• InChI: InChI=1S/C29H31F4N3O6/c1-40-24-11-9-22(35-26(24)17-6-8-20(30)19(15-17)29(31,32)33)27(38)21(5-3-4-12-34)36-28(39)18-7-10-23(42-14-13-37)25(16-18)41-2/h6-11,15-16,21,37H,3-5,12-14,34H2,1-2H3,(H,36,39)
• InChIKey: KGBBTDYCIAQWDT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 133.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The IUPAC name of N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 123482172) is N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

What is the SMILES notation for N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The canonical SMILES for N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NC(CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.

What is the InChIKey of N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The InChIKey is KGBBTDYCIAQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O6/c1-40-24-11-9-22(35-26(24)17-6-8-20(30)19(15-17)29(31,32)33)27(38)21(5-3-4-12-34)36-28(39)18-7-10-23(42-14-13-37)25(16-18)41-2/h6-11,15-16,21,37H,3-5,12-14,34H2,1-2H3,(H,36,39).

What are the key properties of N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 593.57 g/mol, XLogP of 4.41, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 123482172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).