4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid

C16H15F3N2O3 — CID 167817555

IUPAC4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid
SMILESCC(NC(=O)c1ccc(C(=O)O)cc1C(F)(F)F)c1ccn(C)c1
InChIInChI=1S/C16H15F3N2O3/c1-9(11-5-6-21(2)8-11)20-14(22)12-4-3-10(15(23)24)7-13(12)16(17,18)19/h3-9H,1-2H3,(H,20,22)(H,23,24)
InChIKeyMYBIXFCBUKYLEJ-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.23
Rot. Bonds4

About 4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid

4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 167817555) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid
PubChem CID167817555
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid
SMILESCC(NC(=O)c1ccc(C(=O)O)cc1C(F)(F)F)c1ccn(C)c1
InChIInChI=1S/C16H15F3N2O3/c1-9(11-5-6-21(2)8-11)20-14(22)12-4-3-10(15(23)24)7-13(12)16(17,18)19/h3-9H,1-2H3,(H,20,22)(H,23,24)
InChIKeyMYBIXFCBUKYLEJ-UHFFFAOYSA-N
XLogP3.23
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid
CID 167862856
2-amino-N-[1-(1-methylpyrrol-3-yl)ethyl]acetamide
CID 82490710
4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid
CID 167943337
4-(2,2,3-trifluorobutanoyl)-2-(trifluoromethyl)benzohydrazide
CID 130277544
2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid
CID 50876855
4-methoxy-3-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
CID 129054309
4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166297218
4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid
CID 174517162
4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethyl)benzamide
CID 103721975
2-(1-methylpyrrol-3-yl)propanoic acid
CID 82280163
4-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 103856090
4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid
CID 167761744

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid (CID 167817555) is 4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid is CC(NC(=O)c1ccc(C(=O)O)cc1C(F)(F)F)c1ccn(C)c1.
What is the InChIKey of 4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is MYBIXFCBUKYLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-9(11-5-6-21(2)8-11)20-14(22)12-4-3-10(15(23)24)7-13(12)16(17,18)19/h3-9H,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid?
4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 340.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 167817555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).