methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate

C26H32FN3O6S — CID 11376049

About methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate

methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 11376049) has the molecular formula C26H32FN3O6S and a molecular weight of 533.62 g/mol. Its IUPAC name is methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
• PubChem CID: 11376049
• Molecular Formula: C26H32FN3O6S
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.20
• IUPAC Name: methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
• SMILES: COC(=O)c1nnc(SC2C(=O)CC(CCc3ccc(OC(C)C)c(F)c3)(C3CCCC3)OC2=O)n1C
• InChI: InChI=1S/C26H32FN3O6S/c1-15(2)35-20-10-9-16(13-18(20)27)11-12-26(17-7-5-6-8-17)14-19(31)21(23(32)36-26)37-25-29-28-22(30(25)3)24(33)34-4/h9-10,13,15,17,21H,5-8,11-12,14H2,1-4H3
• InChIKey: BIEPGSZSSSDDNP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 109.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?

The IUPAC name of methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate (CID 11376049) is methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?

The canonical SMILES for methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nnc(SC2C(=O)CC(CCc3ccc(OC(C)C)c(F)c3)(C3CCCC3)OC2=O)n1C.

What is the InChIKey of methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?

The InChIKey is BIEPGSZSSSDDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O6S/c1-15(2)35-20-10-9-16(13-18(20)27)11-12-26(17-7-5-6-8-17)14-19(31)21(23(32)36-26)37-25-29-28-22(30(25)3)24(33)34-4/h9-10,13,15,17,21H,5-8,11-12,14H2,1-4H3.

What are the key properties of methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?

methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 533.62 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 11376049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).