1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol

C20H16Cl2F3NO — CID 89286093

IUPAC1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol
SMILESC=C(O)c1ccc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H16Cl2F3NO/c1-11-5-13(3-4-17(11)12(2)27)18-9-19(10-26-18,20(23,24)25)14-6-15(21)8-16(22)7-14/h3-8,27H,2,9-10H2,1H3/t19-/m0/s1
InChIKeyJTDJBYFZFCANPC-IBGZPJMESA-N
MW414.25 g/mol
LogP6.52
Rot. Bonds3

About 1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol

1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol (PubChem CID 89286093) has the molecular formula C20H16Cl2F3NO and a molecular weight of 414.25 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol.

Molecular Properties

Compound Name1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol
PubChem CID89286093
Molecular FormulaC20H16Cl2F3NO
Molecular Weight414.25 g/mol
Exact Mass413.06
IUPAC Name1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol
SMILESC=C(O)c1ccc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H16Cl2F3NO/c1-11-5-13(3-4-17(11)12(2)27)18-9-19(10-26-18,20(23,24)25)14-6-15(21)8-16(22)7-14/h3-8,27H,2,9-10H2,1H3/t19-/m0/s1
InChIKeyJTDJBYFZFCANPC-IBGZPJMESA-N
XLogP6.52
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.25
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol?
The IUPAC name of 1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol (CID 89286093) is 1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol.
What is the SMILES notation for 1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol?
The canonical SMILES for 1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol is C=C(O)c1ccc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol?
The InChIKey is JTDJBYFZFCANPC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H16Cl2F3NO/c1-11-5-13(3-4-17(11)12(2)27)18-9-19(10-26-18,20(23,24)25)14-6-15(21)8-16(22)7-14/h3-8,27H,2,9-10H2,1H3/t19-/m0/s1.
What are the key properties of 1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol?
1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol has a molecular weight of 414.25 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol is sourced from PubChem (CID 89286093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).