[7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol

C21H18Cl2F3NO — CID 121438017

IUPAC[7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol
SMILESOCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C21H18Cl2F3NO/c22-14-6-13(7-15(23)8-14)20(21(24,25)26)9-19(27-11-20)18-5-4-12(10-28)16-2-1-3-17(16)18/h4-8,28H,1-3,9-11H2
InChIKeyLNYVJZFRURQVGY-UHFFFAOYSA-N
MW428.28 g/mol
LogP5.67
Rot. Bonds3

About [7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol

[7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol (PubChem CID 121438017) has the molecular formula C21H18Cl2F3NO and a molecular weight of 428.28 g/mol. Its IUPAC name is [7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol.

Molecular Properties

Compound Name[7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol
PubChem CID121438017
Molecular FormulaC21H18Cl2F3NO
Molecular Weight428.28 g/mol
Exact Mass427.07
IUPAC Name[7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol
SMILESOCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C21H18Cl2F3NO/c22-14-6-13(7-15(23)8-14)20(21(24,25)26)9-19(27-11-20)18-5-4-12(10-28)16-2-1-3-17(16)18/h4-8,28H,1-3,9-11H2
InChIKeyLNYVJZFRURQVGY-UHFFFAOYSA-N
XLogP5.67
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.28
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

{4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]naphthalen-1-yl}methanol
CID 58092107
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2,3-dihydro-1H-inden-1-ol
CID 58200182
1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol
CID 89286093
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylphenyl]methanol
CID 89647791
[7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol
CID 121438020
7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid
CID 126484586
5-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanimidoyl]-2,3-dihydro-1H-inden-1-ol
CID 143861684

Frequently Asked Questions

What is the IUPAC name of [7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol?
The IUPAC name of [7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol (CID 121438017) is [7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol.
What is the SMILES notation for [7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol?
The canonical SMILES for [7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol is OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCC2.
What is the InChIKey of [7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol?
The InChIKey is LNYVJZFRURQVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3NO/c22-14-6-13(7-15(23)8-14)20(21(24,25)26)9-19(27-11-20)18-5-4-12(10-28)16-2-1-3-17(16)18/h4-8,28H,1-3,9-11H2.
What are the key properties of [7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol?
[7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol has a molecular weight of 428.28 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-4-yl]methanol is sourced from PubChem (CID 121438017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).