2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one

C26H22F5NO — CID 90888330

IUPAC2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one
SMILESC=C(C(=O)C=CC(C)c1cccc(C(F)(F)F)c1)C1=CC(C(C)(F)F)=NC1c1ccccc1
InChIInChI=1S/C26H22F5NO/c1-16(19-10-7-11-20(14-19)26(29,30)31)12-13-22(33)17(2)21-15-23(25(3,27)28)32-24(21)18-8-5-4-6-9-18/h4-16,24H,2H2,1,3H3
InChIKeyJQINOBZMMVPXRD-UHFFFAOYSA-N
MW459.46 g/mol
LogP7.27
Rot. Bonds7

About 2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one

2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one (PubChem CID 90888330) has the molecular formula C26H22F5NO and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one.

Molecular Properties

Compound Name2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one
PubChem CID90888330
Molecular FormulaC26H22F5NO
Molecular Weight459.46 g/mol
Exact Mass459.16
IUPAC Name2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one
SMILESC=C(C(=O)C=CC(C)c1cccc(C(F)(F)F)c1)C1=CC(C(C)(F)F)=NC1c1ccccc1
InChIInChI=1S/C26H22F5NO/c1-16(19-10-7-11-20(14-19)26(29,30)31)12-13-22(33)17(2)21-15-23(25(3,27)28)32-24(21)18-8-5-4-6-9-18/h4-16,24H,2H2,1,3H3
InChIKeyJQINOBZMMVPXRD-UHFFFAOYSA-N
XLogP7.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Ethylimino-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57041257
5-Phenyl-3-prop-2-enylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57246034
1-[3-(2-Fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 58330459
1-[3-(3-Fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 58330497
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(2-methylphenyl)-3,4-dihydro-2H-pyridin-5-one
CID 88051198
5-Methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one
CID 90733166
3-(3-Ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one
CID 90738088
2-[2-(2-Fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-(4-methylphenyl)cyclopenta-2,4-dien-1-one
CID 91137516
2-[2-(3-Fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one
CID 91188948
2-(2-benzyl-4-fluoro-2H-pyrrol-3-yl)-5-[3-(trifluoromethyl)phenyl]cyclohepta-2,6-dien-1-one
CID 91191891
2-(5-Methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one
CID 91391948
2-(3-methyl-1H-isoindol-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 124030183

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one?
The IUPAC name of 2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one (CID 90888330) is 2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one.
What is the SMILES notation for 2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one?
The canonical SMILES for 2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one is C=C(C(=O)C=CC(C)c1cccc(C(F)(F)F)c1)C1=CC(C(C)(F)F)=NC1c1ccccc1.
What is the InChIKey of 2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one?
The InChIKey is JQINOBZMMVPXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5NO/c1-16(19-10-7-11-20(14-19)26(29,30)31)12-13-22(33)17(2)21-15-23(25(3,27)28)32-24(21)18-8-5-4-6-9-18/h4-16,24H,2H2,1,3H3.
What are the key properties of 2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one?
2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one has a molecular weight of 459.46 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-difluoroethyl)-2-phenyl-2H-pyrrol-3-yl]-6-[3-(trifluoromethyl)phenyl]hepta-1,4-dien-3-one is sourced from PubChem (CID 90888330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).