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

C29H35FN2O2 — CID 22961030

IUPAC1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one
SMILESCC(CCN1CCC(c2ccc(F)c3ccoc23)CC1)(C(=O)C1CCCCC1)c1ccccn1
InChIInChI=1S/C29H35FN2O2/c1-29(26-9-5-6-16-31-26,28(33)22-7-3-2-4-8-22)15-19-32-17-12-21(13-18-32)23-10-11-25(30)24-14-20-34-27(23)24/h5-6,9-11,14,16,20-22H,2-4,7-8,12-13,15,17-19H2,1H3
InChIKeyCLXNQZLXNPKNIA-UHFFFAOYSA-N
MW462.61 g/mol
LogP6.64
Rot. Bonds7

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

1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one (PubChem CID 22961030) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one
PubChem CID22961030
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one
SMILESCC(CCN1CCC(c2ccc(F)c3ccoc23)CC1)(C(=O)C1CCCCC1)c1ccccn1
InChIInChI=1S/C29H35FN2O2/c1-29(26-9-5-6-16-31-26,28(33)22-7-3-2-4-8-22)15-19-32-17-12-21(13-18-32)23-10-11-25(30)24-14-20-34-27(23)24/h5-6,9-11,14,16,20-22H,2-4,7-8,12-13,15,17-19H2,1H3
InChIKeyCLXNQZLXNPKNIA-UHFFFAOYSA-N
XLogP6.64
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one (CID 22961030) is 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one is CC(CCN1CCC(c2ccc(F)c3ccoc23)CC1)(C(=O)C1CCCCC1)c1ccccn1.
What is the InChIKey of 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one?
The InChIKey is CLXNQZLXNPKNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-29(26-9-5-6-16-31-26,28(33)22-7-3-2-4-8-22)15-19-32-17-12-21(13-18-32)23-10-11-25(30)24-14-20-34-27(23)24/h5-6,9-11,14,16,20-22H,2-4,7-8,12-13,15,17-19H2,1H3.
What are the key properties of 1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one?
1-cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one has a molecular weight of 462.61 g/mol, XLogP of 6.64, 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-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-methyl-2-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 22961030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).