7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid

C21H16Cl2F3NO2 — CID 126484586

IUPAC7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid
SMILESO=C(O)c1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C21H16Cl2F3NO2/c22-12-6-11(7-13(23)8-12)20(21(24,25)26)9-18(27-10-20)16-4-5-17(19(28)29)15-3-1-2-14(15)16/h4-8H,1-3,9-10H2,(H,28,29)
InChIKeyACTCFTKJWNTJGS-UHFFFAOYSA-N
MW442.26 g/mol
LogP5.87
Rot. Bonds3

About 7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid

7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid (PubChem CID 126484586) has the molecular formula C21H16Cl2F3NO2 and a molecular weight of 442.26 g/mol. Its IUPAC name is 7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid
PubChem CID126484586
Molecular FormulaC21H16Cl2F3NO2
Molecular Weight442.26 g/mol
Exact Mass441.05
IUPAC Name7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid
SMILESO=C(O)c1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C21H16Cl2F3NO2/c22-12-6-11(7-13(23)8-12)20(21(24,25)26)9-18(27-10-20)16-4-5-17(19(28)29)15-3-1-2-14(15)16/h4-8H,1-3,9-10H2,(H,28,29)
InChIKeyACTCFTKJWNTJGS-UHFFFAOYSA-N
XLogP5.87
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.26
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CID 23159811
4-[(R)-4-(3,5-dichloro-phenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrol-2-yl]-2-methyl-benzoic acid tert-butyl ester
CID 54761740
4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-(trifluoromethyl)benzoic acid
CID 58270992
2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]benzoic acid
CID 58270996
4-[5-(3,5-Dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 58338624
4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 58338625
4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 58498031
4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-trifluoromethyl benzoic acid
CID 59563484
4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole-3-yl]-2-phenyl benzoic acid
CID 66783926
4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 66986389
4-[5-(3,5-Dichloro-phenyl)-4-ethylidene-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid
CID 67004102
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid
CID 67163972

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-indene-4-carboxylic acid?
The IUPAC name of 7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid (CID 126484586) is 7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for 7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid?
The canonical SMILES for 7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid is O=C(O)c1ccc(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-indene-4-carboxylic acid?
The InChIKey is ACTCFTKJWNTJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3NO2/c22-12-6-11(7-13(23)8-12)20(21(24,25)26)9-18(27-10-20)16-4-5-17(19(28)29)15-3-1-2-14(15)16/h4-8H,1-3,9-10H2,(H,28,29).
What are the key properties of 7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid?
7-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-indene-4-carboxylic acid has a molecular weight of 442.26 g/mol, XLogP of 5.87, 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-indene-4-carboxylic acid is sourced from PubChem (CID 126484586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).