ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate

C25H25F4NO3 — CID 46102411

IUPACethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1cc(C)cc(C)c1)C1C=CC(NC(=O)c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C25H25F4NO3/c1-4-33-24(32)22(18-10-14(2)9-15(3)11-18)16-5-7-19(12-16)30-23(31)17-6-8-20(21(26)13-17)25(27,28)29/h5-11,13,16,19,22H,4,12H2,1-3H3,(H,30,31)
InChIKeyYBCHCLAXOCIABJ-UHFFFAOYSA-N
MW463.47 g/mol
LogP5.48
Rot. Bonds6

About ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate

ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate (PubChem CID 46102411) has the molecular formula C25H25F4NO3 and a molecular weight of 463.47 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
PubChem CID46102411
Molecular FormulaC25H25F4NO3
Molecular Weight463.47 g/mol
Exact Mass463.18
IUPAC Nameethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1cc(C)cc(C)c1)C1C=CC(NC(=O)c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C25H25F4NO3/c1-4-33-24(32)22(18-10-14(2)9-15(3)11-18)16-5-7-19(12-16)30-23(31)17-6-8-20(21(26)13-17)25(27,28)29/h5-11,13,16,19,22H,4,12H2,1-3H3,(H,30,31)
InChIKeyYBCHCLAXOCIABJ-UHFFFAOYSA-N
XLogP5.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate (CID 46102411) is ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate is CCOC(=O)C(c1cc(C)cc(C)c1)C1C=CC(NC(=O)c2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is YBCHCLAXOCIABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4NO3/c1-4-33-24(32)22(18-10-14(2)9-15(3)11-18)16-5-7-19(12-16)30-23(31)17-6-8-20(21(26)13-17)25(27,28)29/h5-11,13,16,19,22H,4,12H2,1-3H3,(H,30,31).
What are the key properties of ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 463.47 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethylphenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 46102411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).