2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid

C21H16F3NO3 — CID 54424803

IUPAC2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F3NO3/c1-25-17(12-19(26)27)9-10-18(25)20(28)14-7-5-13(6-8-14)15-3-2-4-16(11-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,27)
InChIKeyWDIIWTKZXHSXJQ-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.57
Rot. Bonds5

About 2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid

2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid (PubChem CID 54424803) has the molecular formula C21H16F3NO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid
PubChem CID54424803
Molecular FormulaC21H16F3NO3
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F3NO3/c1-25-17(12-19(26)27)9-10-18(25)20(28)14-7-5-13(6-8-14)15-3-2-4-16(11-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,27)
InChIKeyWDIIWTKZXHSXJQ-UHFFFAOYSA-N
XLogP4.57
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134626810
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
2-(methylamino)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone
CID 146409402
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
2-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
CID 105423982
2-[3-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411978
2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411901
(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid
CID 11652705

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid (CID 54424803) is 2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid is Cn1c(CC(=O)O)ccc1C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid?
The InChIKey is WDIIWTKZXHSXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3/c1-25-17(12-19(26)27)9-10-18(25)20(28)14-7-5-13(6-8-14)15-3-2-4-16(11-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,27).
What are the key properties of 2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid?
2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid has a molecular weight of 387.36 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 54424803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).