[3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

C23H21F3N6O2 — CID 123151061

About [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

[3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (PubChem CID 123151061) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• PubChem CID: 123151061
• Molecular Formula: C23H21F3N6O2
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.17
• IUPAC Name: [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• SMILES: CC1CCCN(C(=O)c2ccc(F)c(F)c2-n2nccn2)C1CNc1nc2ccc(F)cc2o1
• InChI: InChI=1S/C23H21F3N6O2/c1-13-3-2-10-31(18(13)12-27-23-30-17-7-4-14(24)11-19(17)34-23)22(33)15-5-6-16(25)20(26)21(15)32-28-8-9-29-32/h4-9,11,13,18H,2-3,10,12H2,1H3,(H,27,30)
• InChIKey: KLZFIFMYJISRCC-UHFFFAOYSA-N
• XLogP: 4.18
• 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	470.46
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (CID 123151061) is [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is CC1CCCN(C(=O)c2ccc(F)c(F)c2-n2nccn2)C1CNc1nc2ccc(F)cc2o1.

What is the InChIKey of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The InChIKey is KLZFIFMYJISRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-13-3-2-10-31(18(13)12-27-23-30-17-7-4-14(24)11-19(17)34-23)22(33)15-5-6-16(25)20(26)21(15)32-28-8-9-29-32/h4-9,11,13,18H,2-3,10,12H2,1H3,(H,27,30).

What are the key properties of [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

[3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone has a molecular weight of 470.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 123151061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).