3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid

C28H21F4NO4 — CID 91050978

IUPAC3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C28H21F4NO4/c1-15-5-6-17(27(35)36)13-20(15)16-7-10-24(37-2)21(12-16)25(23-4-3-11-33-23)26(34)19-9-8-18(14-22(19)29)28(30,31)32/h3-14,25,33H,1-2H3,(H,35,36)
InChIKeyAGKJNFMBAZIPMO-UHFFFAOYSA-N
MW511.47 g/mol
LogP6.87
Rot. Bonds7

About 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid

3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid (PubChem CID 91050978) has the molecular formula C28H21F4NO4 and a molecular weight of 511.47 g/mol. Its IUPAC name is 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid
PubChem CID91050978
Molecular FormulaC28H21F4NO4
Molecular Weight511.47 g/mol
Exact Mass511.14
IUPAC Name3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C28H21F4NO4/c1-15-5-6-17(27(35)36)13-20(15)16-7-10-24(37-2)21(12-16)25(23-4-3-11-33-23)26(34)19-9-8-18(14-22(19)29)28(30,31)32/h3-14,25,33H,1-2H3,(H,35,36)
InChIKeyAGKJNFMBAZIPMO-UHFFFAOYSA-N
XLogP6.87
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]propanoic acid
CID 44623948
5-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 46178364
4-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid
CID 46179570
4-[1-(3-Fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
CID 46179654
4-[1-(3,5-Difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
CID 46179656
4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 117850083
US9682968, Example-17-8
CID 90467897
4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 162664322
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164619706
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid
CID 46179279
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid
CID 46179376
1-[[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 46179381

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid (CID 91050978) is 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid is COc1ccc(-c2cc(C(=O)O)ccc2C)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1.
What is the InChIKey of 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid?
The InChIKey is AGKJNFMBAZIPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4NO4/c1-15-5-6-17(27(35)36)13-20(15)16-7-10-24(37-2)21(12-16)25(23-4-3-11-33-23)26(34)19-9-8-18(14-22(19)29)28(30,31)32/h3-14,25,33H,1-2H3,(H,35,36).
What are the key properties of 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid?
3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid has a molecular weight of 511.47 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]-4-methylbenzoic acid is sourced from PubChem (CID 91050978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).