6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione

C24H28ClF2N3O4 — CID 90901209

About 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione

6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (PubChem CID 90901209) has the molecular formula C24H28ClF2N3O4 and a molecular weight of 495.95 g/mol. Its IUPAC name is 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
• PubChem CID: 90901209
• Molecular Formula: C24H28ClF2N3O4
• Molecular Weight: 495.95 g/mol
• Exact Mass: 495.17
• IUPAC Name: 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
• SMILES: Cc1nc(CC2C(=O)CC(CCc3ccc(OC(F)F)c(Cl)c3)(C3CCCC3)OC2=O)n(C)n1
• InChI: InChI=1S/C24H28ClF2N3O4/c1-14-28-21(30(2)29-14)12-17-19(31)13-24(34-22(17)32,16-5-3-4-6-16)10-9-15-7-8-20(18(25)11-15)33-23(26)27/h7-8,11,16-17,23H,3-6,9-10,12-13H2,1-2H3
• InChIKey: DWJWAKOYFFFZGZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.95
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (CID 90901209) is 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione.

What is the SMILES notation for 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?

The canonical SMILES for 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione is Cc1nc(CC2C(=O)CC(CCc3ccc(OC(F)F)c(Cl)c3)(C3CCCC3)OC2=O)n(C)n1.

What is the InChIKey of 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?

The InChIKey is DWJWAKOYFFFZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N3O4/c1-14-28-21(30(2)29-14)12-17-19(31)13-24(34-22(17)32,16-5-3-4-6-16)10-9-15-7-8-20(18(25)11-15)33-23(26)27/h7-8,11,16-17,23H,3-6,9-10,12-13H2,1-2H3.

What are the key properties of 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?

6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione has a molecular weight of 495.95 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 90901209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).