4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one

C28H34N2O2 — CID 23529260

IUPAC4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CCC(c2coc3ccccc23)CC1)c1ccccn1
InChIInChI=1S/C28H34N2O2/c31-28(22-8-2-1-3-9-22)24(26-11-6-7-16-29-26)15-19-30-17-13-21(14-18-30)25-20-32-27-12-5-4-10-23(25)27/h4-7,10-12,16,20-22,24H,1-3,8-9,13-15,17-19H2
InChIKeyHGJPVYNQZLMRSQ-UHFFFAOYSA-N
MW430.59 g/mol
LogP6.33
Rot. Bonds7

About 4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one

4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one (PubChem CID 23529260) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
PubChem CID23529260
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CCC(c2coc3ccccc23)CC1)c1ccccn1
InChIInChI=1S/C28H34N2O2/c31-28(22-8-2-1-3-9-22)24(26-11-6-7-16-29-26)15-19-30-17-13-21(14-18-30)25-20-32-27-12-5-4-10-23(25)27/h4-7,10-12,16,20-22,24H,1-3,8-9,13-15,17-19H2
InChIKeyHGJPVYNQZLMRSQ-UHFFFAOYSA-N
XLogP6.33
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
The IUPAC name of 4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one (CID 23529260) is 4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
The canonical SMILES for 4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one is O=C(C1CCCCC1)C(CCN1CCC(c2coc3ccccc23)CC1)c1ccccn1.
What is the InChIKey of 4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
The InChIKey is HGJPVYNQZLMRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c31-28(22-8-2-1-3-9-22)24(26-11-6-7-16-29-26)15-19-30-17-13-21(14-18-30)25-20-32-27-12-5-4-10-23(25)27/h4-7,10-12,16,20-22,24H,1-3,8-9,13-15,17-19H2.
What are the key properties of 4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?
4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one has a molecular weight of 430.59 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzofuran-3-yl)piperidin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 23529260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).