N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine

C28H35FN6O4 — CID 66912262

About N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine

N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine (PubChem CID 66912262) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine
• PubChem CID: 66912262
• Molecular Formula: C28H35FN6O4
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.27
• IUPAC Name: N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine
• SMILES: CCOc1cc(CN2CCC(Nc3nc4cc(OCCCn5cncn5)ccc4o3)CC2)cc(OCC)c1F
• InChI: InChI=1S/C28H35FN6O4/c1-3-36-25-14-20(15-26(27(25)29)37-4-2)17-34-11-8-21(9-12-34)32-28-33-23-16-22(6-7-24(23)39-28)38-13-5-10-35-19-30-18-31-35/h6-7,14-16,18-19,21H,3-5,8-13,17H2,1-2H3,(H,32,33)
• InChIKey: LWWYXWRLMBEZOJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 99.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine?

The IUPAC name of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine (CID 66912262) is N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4cc(OCCCn5cncn5)ccc4o3)CC2)cc(OCC)c1F.

What is the InChIKey of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine?

The InChIKey is LWWYXWRLMBEZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-3-36-25-14-20(15-26(27(25)29)37-4-2)17-34-11-8-21(9-12-34)32-28-33-23-16-22(6-7-24(23)39-28)38-13-5-10-35-19-30-18-31-35/h6-7,14-16,18-19,21H,3-5,8-13,17H2,1-2H3,(H,32,33).

What are the key properties of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine?

N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine has a molecular weight of 538.62 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 66912262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).