3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid

C27H18F5NO4 — CID 91013175

IUPAC3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C27H18F5NO4/c1-37-23-7-4-14(15-9-16(26(35)36)11-18(28)10-15)12-20(23)24(22-3-2-8-33-22)25(34)19-6-5-17(13-21(19)29)27(30,31)32/h2-13,24,33H,1H3,(H,35,36)
InChIKeyMTFOHLXSQHTMQN-UHFFFAOYSA-N
MW515.43 g/mol
LogP6.70
Rot. Bonds7

About 3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid

3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid (PubChem CID 91013175) has the molecular formula C27H18F5NO4 and a molecular weight of 515.43 g/mol. Its IUPAC name is 3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid
PubChem CID91013175
Molecular FormulaC27H18F5NO4
Molecular Weight515.43 g/mol
Exact Mass515.12
IUPAC Name3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C27H18F5NO4/c1-37-23-7-4-14(15-9-16(26(35)36)11-18(28)10-15)12-20(23)24(22-3-2-8-33-22)25(34)19-6-5-17(13-21(19)29)27(30,31)32/h2-13,24,33H,1H3,(H,35,36)
InChIKeyMTFOHLXSQHTMQN-UHFFFAOYSA-N
XLogP6.70
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 56.70
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
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
5-(4-Butoxy-3-((2-fluoro-4-(trifluoromethyl)benzamido)methyl)phenyl)picolinic acid
CID 46879905
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
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid
CID 46179472
4-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid
CID 46179567
6-fluoro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
CID 86698638
6-Fluoro-5-(4-methoxy-phenyl)-1H-indole-3-carboxylic acid
CID 86698660
4,6-difluoro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
CID 89856554
3-(2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)-1H-pyrrol-1-yl)butanoic acid
CID 46179380

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid (CID 91013175) is 3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid is COc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1.
What is the InChIKey of 3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid?
The InChIKey is MTFOHLXSQHTMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F5NO4/c1-37-23-7-4-14(15-9-16(26(35)36)11-18(28)10-15)12-20(23)24(22-3-2-8-33-22)25(34)19-6-5-17(13-21(19)29)27(30,31)32/h2-13,24,33H,1H3,(H,35,36).
What are the key properties of 3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid?
3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid has a molecular weight of 515.43 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid is sourced from PubChem (CID 91013175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).