[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone

C24H24F2N6O2 — CID 123772696

About [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone

[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 123772696) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 123772696
• Molecular Formula: C24H24F2N6O2
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.19
• IUPAC Name: [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(F)c(C(=O)N2CCCC(C)C2CNc2nc3cc(F)ccc3o2)c1-n1nccn1
• InChI: InChI=1S/C24H24F2N6O2/c1-14-4-3-11-31(19(14)13-27-24-30-18-12-16(25)6-8-20(18)34-24)23(33)21-17(26)7-5-15(2)22(21)32-28-9-10-29-32/h5-10,12,14,19H,3-4,11,13H2,1-2H3,(H,27,30)
• InChIKey: MPMBUMVIAOIUFD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone (CID 123772696) is [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(F)c(C(=O)N2CCCC(C)C2CNc2nc3cc(F)ccc3o2)c1-n1nccn1.

What is the InChIKey of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is MPMBUMVIAOIUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-14-4-3-11-31(19(14)13-27-24-30-18-12-16(25)6-8-20(18)34-24)23(33)21-17(26)7-5-15(2)22(21)32-28-9-10-29-32/h5-10,12,14,19H,3-4,11,13H2,1-2H3,(H,27,30).

What are the key properties of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 466.49 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 123772696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).