3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one

C₂₇H₄₀FN₅O₃ — CID 123239021

About 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one

3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one (PubChem CID 123239021) has the molecular formula C₂₇H₄₀FN₅O₃ and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one
• PubChem CID: 123239021
• Molecular Formula: C₂₇H₄₀FN₅O₃
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.31
• IUPAC Name: 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one
• SMILES: CCC(Cn1nncc1CCCCNC1(C)CCC(C)(O)NC1=O)c1ccc(F)c(OCC2CC2)c1
• InChI: InChI=1S/C27H40FN5O3/c1-4-20(21-10-11-23(28)24(15-21)36-18-19-8-9-19)17-33-22(16-30-32-33)7-5-6-14-29-26(2)12-13-27(3,35)31-25(26)34/h10-11,15-16,19-20,29,35H,4-9,12-14,17-18H2,1-3H3,(H,31,34)
• InChIKey: FJNOQEJARNFPPE-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one?

The IUPAC name of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one (CID 123239021) is 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one.

What is the SMILES notation for 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one?

The canonical SMILES for 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one is CCC(Cn1nncc1CCCCNC1(C)CCC(C)(O)NC1=O)c1ccc(F)c(OCC2CC2)c1.

What is the InChIKey of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one?

The InChIKey is FJNOQEJARNFPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O3/c1-4-20(21-10-11-23(28)24(15-21)36-18-19-8-9-19)17-33-22(16-30-32-33)7-5-6-14-29-26(2)12-13-27(3,35)31-25(26)34/h10-11,15-16,19-20,29,35H,4-9,12-14,17-18H2,1-3H3,(H,31,34).

What are the key properties of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one?

3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one has a molecular weight of 501.65 g/mol, XLogP of 3.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one is sourced from PubChem (CID 123239021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123239021 — identifiers, structure, computed properties (public domain)

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