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

C23H18F6N2O3S — CID 102526282

IUPAC5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine
SMILESCOc1ccc(-c2cc(C3=C(c4cnc(OC)nc4OC)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C23H18F6N2O3S/c1-11-14(9-16(35-11)12-5-7-13(32-2)8-6-12)17-18(22(26,27)23(28,29)21(17,24)25)15-10-30-20(34-4)31-19(15)33-3/h5-10H,1-4H3
InChIKeyMGBBPKZOAMBBKA-UHFFFAOYSA-N
MW516.46 g/mol
LogP6.37
Rot. Bonds6

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

5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine (PubChem CID 102526282) has the molecular formula C23H18F6N2O3S and a molecular weight of 516.46 g/mol. Its IUPAC name is 5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine.

Molecular Properties

Compound Name5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine
PubChem CID102526282
Molecular FormulaC23H18F6N2O3S
Molecular Weight516.46 g/mol
Exact Mass516.09
IUPAC Name5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine
SMILESCOc1ccc(-c2cc(C3=C(c4cnc(OC)nc4OC)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C23H18F6N2O3S/c1-11-14(9-16(35-11)12-5-7-13(32-2)8-6-12)17-18(22(26,27)23(28,29)21(17,24)25)15-10-30-20(34-4)31-19(15)33-3/h5-10H,1-4H3
InChIKeyMGBBPKZOAMBBKA-UHFFFAOYSA-N
XLogP6.37
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine?
The IUPAC name of 5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine (CID 102526282) is 5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine.
What is the SMILES notation for 5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine?
The canonical SMILES for 5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine is COc1ccc(-c2cc(C3=C(c4cnc(OC)nc4OC)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.
What is the InChIKey of 5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine?
The InChIKey is MGBBPKZOAMBBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O3S/c1-11-14(9-16(35-11)12-5-7-13(32-2)8-6-12)17-18(22(26,27)23(28,29)21(17,24)25)15-10-30-20(34-4)31-19(15)33-3/h5-10H,1-4H3.
What are the key properties of 5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine?
5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine has a molecular weight of 516.46 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine is sourced from PubChem (CID 102526282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).