methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate

C22H19F4NO3 — CID 46102399

IUPACmethyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)C1C=CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H19F4NO3/c1-30-21(29)19(13-5-3-2-4-6-13)14-7-9-16(11-14)27-20(28)15-8-10-18(23)17(12-15)22(24,25)26/h2-10,12,14,16,19H,11H2,1H3,(H,27,28)
InChIKeySBGHTRHHWSPCJZ-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.48
Rot. Bonds5

About methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate

methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate (PubChem CID 46102399) has the molecular formula C22H19F4NO3 and a molecular weight of 421.39 g/mol. Its IUPAC name is methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate
PubChem CID46102399
Molecular FormulaC22H19F4NO3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Namemethyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)C1C=CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H19F4NO3/c1-30-21(29)19(13-5-3-2-4-6-13)14-7-9-16(11-14)27-20(28)15-8-10-18(23)17(12-15)22(24,25)26/h2-10,12,14,16,19H,11H2,1H3,(H,27,28)
InChIKeySBGHTRHHWSPCJZ-UHFFFAOYSA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.48
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 methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate (CID 46102399) is methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)C1C=CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate?
The InChIKey is SBGHTRHHWSPCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO3/c1-30-21(29)19(13-5-3-2-4-6-13)14-7-9-16(11-14)27-20(28)15-8-10-18(23)17(12-15)22(24,25)26/h2-10,12,14,16,19H,11H2,1H3,(H,27,28).
What are the key properties of methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate?
methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate has a molecular weight of 421.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-phenylacetate is sourced from PubChem (CID 46102399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).