5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one

C26H26FNO2 — CID 90787772

IUPAC5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one
SMILESCc1cc(C)c(C2C(=O)C(Cc3cc(-c4ccc(F)cc4)ccn3)CC2O)c(C)c1
InChIInChI=1S/C26H26FNO2/c1-15-10-16(2)24(17(3)11-15)25-23(29)14-20(26(25)30)13-22-12-19(8-9-28-22)18-4-6-21(27)7-5-18/h4-12,20,23,25,29H,13-14H2,1-3H3
InChIKeyQMDFSRHAHKXGHV-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.09
Rot. Bonds4

About 5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one

5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one (PubChem CID 90787772) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one.

Molecular Properties

Compound Name5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one
PubChem CID90787772
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Name5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one
SMILESCc1cc(C)c(C2C(=O)C(Cc3cc(-c4ccc(F)cc4)ccn3)CC2O)c(C)c1
InChIInChI=1S/C26H26FNO2/c1-15-10-16(2)24(17(3)11-15)25-23(29)14-20(26(25)30)13-22-12-19(8-9-28-22)18-4-6-21(27)7-5-18/h4-12,20,23,25,29H,13-14H2,1-3H3
InChIKeyQMDFSRHAHKXGHV-UHFFFAOYSA-N
XLogP5.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one?
The IUPAC name of 5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one (CID 90787772) is 5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one.
What is the SMILES notation for 5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one?
The canonical SMILES for 5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one is Cc1cc(C)c(C2C(=O)C(Cc3cc(-c4ccc(F)cc4)ccn3)CC2O)c(C)c1.
What is the InChIKey of 5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one?
The InChIKey is QMDFSRHAHKXGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO2/c1-15-10-16(2)24(17(3)11-15)25-23(29)14-20(26(25)30)13-22-12-19(8-9-28-22)18-4-6-21(27)7-5-18/h4-12,20,23,25,29H,13-14H2,1-3H3.
What are the key properties of 5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one?
5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one has a molecular weight of 403.50 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one is sourced from PubChem (CID 90787772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).