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

C22H18F5NO3 — CID 46102440

IUPACmethyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1F)C1C=CC(NC(=O)c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C22H18F5NO3/c1-31-21(30)19(15-4-2-3-5-17(15)23)12-6-8-14(10-12)28-20(29)13-7-9-16(18(24)11-13)22(25,26)27/h2-9,11-12,14,19H,10H2,1H3,(H,28,29)
InChIKeyGDQZVRQBXADJAQ-UHFFFAOYSA-N
MW439.38 g/mol
LogP4.61
Rot. Bonds5

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

methyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate (PubChem CID 46102440) has the molecular formula C22H18F5NO3 and a molecular weight of 439.38 g/mol. Its IUPAC name is methyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
PubChem CID46102440
Molecular FormulaC22H18F5NO3
Molecular Weight439.38 g/mol
Exact Mass439.12
IUPAC Namemethyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1F)C1C=CC(NC(=O)c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C22H18F5NO3/c1-31-21(30)19(15-4-2-3-5-17(15)23)12-6-8-14(10-12)28-20(29)13-7-9-16(18(24)11-13)22(25,26)27/h2-9,11-12,14,19H,10H2,1H3,(H,28,29)
InChIKeyGDQZVRQBXADJAQ-UHFFFAOYSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 54.61
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-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate (CID 46102440) is methyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate is COC(=O)C(c1ccccc1F)C1C=CC(NC(=O)c2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of methyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is GDQZVRQBXADJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5NO3/c1-31-21(30)19(15-4-2-3-5-17(15)23)12-6-8-14(10-12)28-20(29)13-7-9-16(18(24)11-13)22(25,26)27/h2-9,11-12,14,19H,10H2,1H3,(H,28,29).
What are the key properties of methyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
methyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 439.38 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluorophenyl)-2-[4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 46102440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).