4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine

C26H17F6NS2 — CID 5246538

IUPAC4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C26H17F6NS2/c1-14-18(12-20(34-14)16-6-4-3-5-7-16)22-23(25(29,30)26(31,32)24(22,27)28)19-13-21(35-15(19)2)17-8-10-33-11-9-17/h3-13H,1-2H3
InChIKeyUTFHPUORBHUKEW-UHFFFAOYSA-N
MW521.55 g/mol
LogP8.99
Rot. Bonds4

About 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine

4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (PubChem CID 5246538) has the molecular formula C26H17F6NS2 and a molecular weight of 521.55 g/mol. Its IUPAC name is 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.

Molecular Properties

Compound Name4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
PubChem CID5246538
Molecular FormulaC26H17F6NS2
Molecular Weight521.55 g/mol
Exact Mass521.07
IUPAC Name4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C26H17F6NS2/c1-14-18(12-20(34-14)16-6-4-3-5-7-16)22-23(25(29,30)26(31,32)24(22,27)28)19-13-21(35-15(19)2)17-8-10-33-11-9-17/h3-13H,1-2H3
InChIKeyUTFHPUORBHUKEW-UHFFFAOYSA-N
XLogP8.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-5-(3-methylthiophen-2-yl)pyridine
CID 11148236
Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine
CID 11210706
N-Methyl-(5-pyrid-3-ylthien-2-yl)methylamine
CID 11321674
3-(3-Methylthiophen-2-yl)pyridine
CID 23646069
4-(4-(Thiophen-2-yl)benzyl)pyridine
CID 46901783
4-(4-(Thiophen-3-yl)benzyl)pyridine
CID 46901784
Dimethyl({[5-(pyridin-3-yl)thiophen-2-yl]methyl})amine
CID 11310529
(-)-(R)-2-(3-(1-(5-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11493620
(-)-(R)-N,N-dimethyl-2-(3-(1-(3-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11500781
(-)-(R)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 11508317
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11515125
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11551351

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
The IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (CID 5246538) is 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.
What is the SMILES notation for 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
The canonical SMILES for 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
The InChIKey is UTFHPUORBHUKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6NS2/c1-14-18(12-20(34-14)16-6-4-3-5-7-16)22-23(25(29,30)26(31,32)24(22,27)28)19-13-21(35-15(19)2)17-8-10-33-11-9-17/h3-13H,1-2H3.
What are the key properties of 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?
4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine has a molecular weight of 521.55 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is sourced from PubChem (CID 5246538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).