[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone

C24H24ClFN6O2 — CID 123623230

About [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone

[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 123623230) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 123623230
• Molecular Formula: C24H24ClFN6O2
• Molecular Weight: 482.95 g/mol
• Exact Mass: 482.16
• IUPAC Name: [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1cc(-n2nccn2)c(C(=O)N2CCCC(C)C2CNc2nc3ccc(Cl)cc3o2)cc1F
• InChI: InChI=1S/C24H24ClFN6O2/c1-14-4-3-9-31(21(14)13-27-24-30-19-6-5-16(25)11-22(19)34-24)23(33)17-12-18(26)15(2)10-20(17)32-28-7-8-29-32/h5-8,10-12,14,21H,3-4,9,13H2,1-2H3,(H,27,30)
• InChIKey: NMCXCKMIUQUKAP-UHFFFAOYSA-N
• XLogP: 4.86
• 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	482.95
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone (CID 123623230) is [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1cc(-n2nccn2)c(C(=O)N2CCCC(C)C2CNc2nc3ccc(Cl)cc3o2)cc1F.

What is the InChIKey of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is NMCXCKMIUQUKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c1-14-4-3-9-31(21(14)13-27-24-30-19-6-5-16(25)11-22(19)34-24)23(33)17-12-18(26)15(2)10-20(17)32-28-7-8-29-32/h5-8,10-12,14,21H,3-4,9,13H2,1-2H3,(H,27,30).

What are the key properties of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone?

[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 482.95 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 123623230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).