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

C21H15Cl2F3N2O2 — CID 66819778

IUPAC[2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C#N
InChIInChI=1S/C21H15Cl2F3N2O2/c1-12(29)30-10-14-3-2-13(4-15(14)9-27)19-8-20(11-28-19,21(24,25)26)16-5-17(22)7-18(23)6-16/h2-7H,8,10-11H2,1H3
InChIKeyUISBOLBUEYNNBP-UHFFFAOYSA-N
MW455.26 g/mol
LogP5.62
Rot. Bonds4

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

[2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate (PubChem CID 66819778) has the molecular formula C21H15Cl2F3N2O2 and a molecular weight of 455.26 g/mol. Its IUPAC name is [2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
PubChem CID66819778
Molecular FormulaC21H15Cl2F3N2O2
Molecular Weight455.26 g/mol
Exact Mass454.05
IUPAC Name[2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C#N
InChIInChI=1S/C21H15Cl2F3N2O2/c1-12(29)30-10-14-3-2-13(4-15(14)9-27)19-8-20(11-28-19,21(24,25)26)16-5-17(22)7-18(23)6-16/h2-7H,8,10-11H2,1H3
InChIKeyUISBOLBUEYNNBP-UHFFFAOYSA-N
XLogP5.62
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.26
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The IUPAC name of [2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate (CID 66819778) is [2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The canonical SMILES for [2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate is CC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C#N.
What is the InChIKey of [2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The InChIKey is UISBOLBUEYNNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O2/c1-12(29)30-10-14-3-2-13(4-15(14)9-27)19-8-20(11-28-19,21(24,25)26)16-5-17(22)7-18(23)6-16/h2-7H,8,10-11H2,1H3.
What are the key properties of [2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
[2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate has a molecular weight of 455.26 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate is sourced from PubChem (CID 66819778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).