6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione

C25H26ClF3N2O6S — CID 136613414

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione (PubChem CID 136613414) has the molecular formula C25H26ClF3N2O6S and a molecular weight of 575.01 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione
• PubChem CID: 136613414
• Molecular Formula: C25H26ClF3N2O6S
• Molecular Weight: 575.01 g/mol
• Exact Mass: 574.12
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc(C(F)(F)F)cc(=O)[nH]3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C25H26ClF3N2O6S/c1-35-17-10-18(36-2)15(26)9-13(17)7-8-24(14-5-3-4-6-14)12-16(32)21(22(34)37-24)38-23-30-19(25(27,28)29)11-20(33)31-23/h9-11,14,21H,3-8,12H2,1-2H3,(H,30,31,33)
• InChIKey: KNOOSTHYGOHIFK-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 107.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.01
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione (CID 136613414) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione.

What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione?

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc(C(F)(F)F)cc(=O)[nH]3)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione?

The InChIKey is KNOOSTHYGOHIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O6S/c1-35-17-10-18(36-2)15(26)9-13(17)7-8-24(14-5-3-4-6-14)12-16(32)21(22(34)37-24)38-23-30-19(25(27,28)29)11-20(33)31-23/h9-11,14,21H,3-8,12H2,1-2H3,(H,30,31,33).

What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione?

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione has a molecular weight of 575.01 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 136613414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).