N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide

C25H28FN3O3 — CID 118336254

About N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide (PubChem CID 118336254) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide.

Molecular Properties

• Compound Name: N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide
• PubChem CID: 118336254
• Molecular Formula: C25H28FN3O3
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.21
• IUPAC Name: N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide
• SMILES: COc1ccc(CNC(=O)c2cc(-c3cnccc3CO)ccc2NCC(C)C)cc1F
• InChI: InChI=1S/C25H28FN3O3/c1-16(2)12-28-23-6-5-18(21-14-27-9-8-19(21)15-30)11-20(23)25(31)29-13-17-4-7-24(32-3)22(26)10-17/h4-11,14,16,28,30H,12-13,15H2,1-3H3,(H,29,31)
• InChIKey: VLZZJHZTAQJJIG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide?

The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide (CID 118336254) is N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide.

What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide?

The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide is COc1ccc(CNC(=O)c2cc(-c3cnccc3CO)ccc2NCC(C)C)cc1F.

What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide?

The InChIKey is VLZZJHZTAQJJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-16(2)12-28-23-6-5-18(21-14-27-9-8-19(21)15-30)11-20(23)25(31)29-13-17-4-7-24(32-3)22(26)10-17/h4-11,14,16,28,30H,12-13,15H2,1-3H3,(H,29,31).

What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide?

N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide has a molecular weight of 437.52 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-(2-methylpropylamino)benzamide is sourced from PubChem (CID 118336254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).