2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone

C22H20F3NO2 — CID 151209311

IUPAC2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone
SMILESCCCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO2/c1-3-4-17-11-14-20(15-7-12-19(28-2)13-8-15)26(17)18-9-5-16(6-10-18)21(27)22(23,24)25/h5-14H,3-4H2,1-2H3
InChIKeyNJYBTGYENLNISG-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.85
Rot. Bonds6

About 2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone

2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone (PubChem CID 151209311) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone
PubChem CID151209311
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone
SMILESCCCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO2/c1-3-4-17-11-14-20(15-7-12-19(28-2)13-8-15)26(17)18-9-5-16(6-10-18)21(27)22(23,24)25/h5-14H,3-4H2,1-2H3
InChIKeyNJYBTGYENLNISG-UHFFFAOYSA-N
XLogP5.85
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2-(4-methoxyphenyl)-5-propylpyrrole
CID 22387550
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid
CID 58305715
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
2,2,2-trifluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 176890348
3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46180877
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate
CID 4642881
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46181191
3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 18891652

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone (CID 151209311) is 2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone is CCCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone?
The InChIKey is NJYBTGYENLNISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-3-4-17-11-14-20(15-7-12-19(28-2)13-8-15)26(17)18-9-5-16(6-10-18)21(27)22(23,24)25/h5-14H,3-4H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone?
2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone has a molecular weight of 387.40 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone is sourced from PubChem (CID 151209311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).