4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid

C19H14Cl2F3NO2 — CID 89496887

IUPAC4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NC[C@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C19H14Cl2F3NO2/c1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3,(H,26,27)/t18-/m1/s1
InChIKeyOUJMPGHDFIAPLG-GOSISDBHSA-N
MW416.23 g/mol
LogP5.69
Rot. Bonds3

About 4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid

4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid (PubChem CID 89496887) has the molecular formula C19H14Cl2F3NO2 and a molecular weight of 416.23 g/mol. Its IUPAC name is 4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
PubChem CID89496887
Molecular FormulaC19H14Cl2F3NO2
Molecular Weight416.23 g/mol
Exact Mass415.04
IUPAC Name4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NC[C@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C19H14Cl2F3NO2/c1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3,(H,26,27)/t18-/m1/s1
InChIKeyOUJMPGHDFIAPLG-GOSISDBHSA-N
XLogP5.69
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.23
LogP ≤ 55.69
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
methyl (S)-4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate
CID 118988107
4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]benzoic acid
CID 25157378
4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid
CID 25157380
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-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-1-naphthalenecarboxylic acid
CID 58338630
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid
CID 58338631
4-[5-(3,5-Dichloro-phenyl)-4-hydroxy-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid
CID 58497924

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid (CID 89496887) is 4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid is Cc1cc(C2=NC[C@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O.
What is the InChIKey of 4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The InChIKey is OUJMPGHDFIAPLG-GOSISDBHSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO2/c1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3,(H,26,27)/t18-/m1/s1.
What are the key properties of 4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid has a molecular weight of 416.23 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid is sourced from PubChem (CID 89496887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).