1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one

C28H33FN2O2 — CID 22961040

IUPAC1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CCC(c2cc(F)cc3ccoc23)CC1)c1ccccn1
InChIInChI=1S/C28H33FN2O2/c29-23-18-22-12-17-33-28(22)25(19-23)20-9-14-31(15-10-20)16-11-24(26-8-4-5-13-30-26)27(32)21-6-2-1-3-7-21/h4-5,8,12-13,17-21,24H,1-3,6-7,9-11,14-16H2
InChIKeySBJCOJHSAOFLHX-UHFFFAOYSA-N
MW448.58 g/mol
LogP6.47
Rot. Bonds7

About 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one

1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one (PubChem CID 22961040) has the molecular formula C28H33FN2O2 and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
PubChem CID22961040
Molecular FormulaC28H33FN2O2
Molecular Weight448.58 g/mol
Exact Mass448.25
IUPAC Name1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CCC(c2cc(F)cc3ccoc23)CC1)c1ccccn1
InChIInChI=1S/C28H33FN2O2/c29-23-18-22-12-17-33-28(22)25(19-23)20-9-14-31(15-10-20)16-11-24(26-8-4-5-13-30-26)27(32)21-6-2-1-3-7-21/h4-5,8,12-13,17-21,24H,1-3,6-7,9-11,14-16H2
InChIKeySBJCOJHSAOFLHX-UHFFFAOYSA-N
XLogP6.47
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one (CID 22961040) is 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one is O=C(C1CCCCC1)C(CCN1CCC(c2cc(F)cc3ccoc23)CC1)c1ccccn1.
What is the InChIKey of 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one?
The InChIKey is SBJCOJHSAOFLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O2/c29-23-18-22-12-17-33-28(22)25(19-23)20-9-14-31(15-10-20)16-11-24(26-8-4-5-13-30-26)27(32)21-6-2-1-3-7-21/h4-5,8,12-13,17-21,24H,1-3,6-7,9-11,14-16H2.
What are the key properties of 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one?
1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one has a molecular weight of 448.58 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 22961040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).