3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione

C26H36FN5O4 — CID 90273490

About 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione

3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione (PubChem CID 90273490) has the molecular formula C26H36FN5O4 and a molecular weight of 501.60 g/mol. Its IUPAC name is 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione
• PubChem CID: 90273490
• Molecular Formula: C26H36FN5O4
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.28
• IUPAC Name: 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione
• SMILES: CCC(O)(Cn1nncc1CCCCNC1(C)CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
• InChI: InChI=1S/C26H36FN5O4/c1-3-26(35,19-9-10-21(27)22(14-19)36-16-18-7-8-18)17-32-20(15-29-31-32)6-4-5-13-28-25(2)12-11-23(33)30-24(25)34/h9-10,14-15,18,28,35H,3-8,11-13,16-17H2,1-2H3,(H,30,33,34)
• InChIKey: CUVRPXHHUUHDDC-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione (CID 90273490) is 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione?

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

What is the InChIKey of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione?

The InChIKey is CUVRPXHHUUHDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5O4/c1-3-26(35,19-9-10-21(27)22(14-19)36-16-18-7-8-18)17-32-20(15-29-31-32)6-4-5-13-28-25(2)12-11-23(33)30-24(25)34/h9-10,14-15,18,28,35H,3-8,11-13,16-17H2,1-2H3,(H,30,33,34).

What are the key properties of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione?

3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione has a molecular weight of 501.60 g/mol, XLogP of 2.61, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 90273490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).