4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile

C24H18F6N2OS — CID 102050411

IUPAC4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCOc1cccc(-c2cc(C3=C(c4cc(C#N)n(C)c4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)c1
InChIInChI=1S/C24H18F6N2OS/c1-12-17(9-15(11-31)32(12)3)20-21(23(27,28)24(29,30)22(20,25)26)18-10-19(34-13(18)2)14-6-5-7-16(8-14)33-4/h5-10H,1-4H3
InChIKeyTXWHIXPZKDRLPC-UHFFFAOYSA-N
MW496.48 g/mol
LogP7.08
Rot. Bonds4

About 4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile

4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 102050411) has the molecular formula C24H18F6N2OS and a molecular weight of 496.48 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID102050411
Molecular FormulaC24H18F6N2OS
Molecular Weight496.48 g/mol
Exact Mass496.10
IUPAC Name4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCOc1cccc(-c2cc(C3=C(c4cc(C#N)n(C)c4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)c1
InChIInChI=1S/C24H18F6N2OS/c1-12-17(9-15(11-31)32(12)3)20-21(23(27,28)24(29,30)22(20,25)26)18-10-19(34-13(18)2)14-6-5-7-16(8-14)33-4/h5-10H,1-4H3
InChIKeyTXWHIXPZKDRLPC-UHFFFAOYSA-N
XLogP7.08
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
CID 102084911
2-[5-[5-(4-Fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 102462535
1,2-Dimethyl-3-[2-[2-methyl-5-(3-methoxyphenyl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-1H-indole
CID 102496346
3-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole
CID 102496348
Benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride
CID 139122278
2-(4-Methoxyphenyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10498715
4-Methyl-2-[3-(trifluoromethyl)phenoxy]-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine
CID 18924602
4-[3,3,4,4,5,5-Hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-3,5-dimethylthiophene-2-carbonitrile
CID 60198874
4-[3,3,4,4,5,5-Hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbonitrile
CID 72793434
4-[2-(1,2-Dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile
CID 87585328
difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane
CID 89433989
2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine
CID 89488550

Frequently Asked Questions

What is the IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile (CID 102050411) is 4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile is COc1cccc(-c2cc(C3=C(c4cc(C#N)n(C)c4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)c1.
What is the InChIKey of 4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is TXWHIXPZKDRLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2OS/c1-12-17(9-15(11-31)32(12)3)20-21(23(27,28)24(29,30)22(20,25)26)18-10-19(34-13(18)2)14-6-5-7-16(8-14)33-4/h5-10H,1-4H3.
What are the key properties of 4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 496.48 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 102050411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).