[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate

C21H15Cl2F6NO2 — CID 87167997

IUPAC[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C21H15Cl2F6NO2/c1-11(31)32-9-13-3-2-12(4-17(13)20(24,25)26)18-8-19(10-30-18,21(27,28)29)14-5-15(22)7-16(23)6-14/h2-7H,8-10H2,1H3
InChIKeyBDUCFIULJCKUKZ-UHFFFAOYSA-N
MW498.25 g/mol
LogP6.77
Rot. Bonds4

About [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate

[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate (PubChem CID 87167997) has the molecular formula C21H15Cl2F6NO2 and a molecular weight of 498.25 g/mol. Its IUPAC name is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate
PubChem CID87167997
Molecular FormulaC21H15Cl2F6NO2
Molecular Weight498.25 g/mol
Exact Mass497.04
IUPAC Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C21H15Cl2F6NO2/c1-11(31)32-9-13-3-2-12(4-17(13)20(24,25)26)18-8-19(10-30-18,21(27,28)29)14-5-15(22)7-16(23)6-14/h2-7H,8-10H2,1H3
InChIKeyBDUCFIULJCKUKZ-UHFFFAOYSA-N
XLogP6.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.25
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate?
The IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate (CID 87167997) is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate.
What is the SMILES notation for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate?
The canonical SMILES for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate is CC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate?
The InChIKey is BDUCFIULJCKUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F6NO2/c1-11(31)32-9-13-3-2-12(4-17(13)20(24,25)26)18-8-19(10-30-18,21(27,28)29)14-5-15(22)7-16(23)6-14/h2-7H,8-10H2,1H3.
What are the key properties of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate?
[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate has a molecular weight of 498.25 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate is sourced from PubChem (CID 87167997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).