1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one

C28H33FN2O2 — CID 22951445

IUPAC1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one
SMILESCc1cc2cc(F)cc(C3CCN(CCC(C(=O)C4CCCCC4)c4ccccn4)C3)c2o1
InChIInChI=1S/C28H33FN2O2/c1-19-15-22-16-23(29)17-25(28(22)33-19)21-10-13-31(18-21)14-11-24(26-9-5-6-12-30-26)27(32)20-7-3-2-4-8-20/h5-6,9,12,15-17,20-21,24H,2-4,7-8,10-11,13-14,18H2,1H3
InChIKeyNPUSSHYBFBGSPS-UHFFFAOYSA-N
MW448.58 g/mol
LogP6.39
Rot. Bonds7

About 1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one

1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one (PubChem CID 22951445) has the molecular formula C28H33FN2O2 and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one
PubChem CID22951445
Molecular FormulaC28H33FN2O2
Molecular Weight448.58 g/mol
Exact Mass448.25
IUPAC Name1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one
SMILESCc1cc2cc(F)cc(C3CCN(CCC(C(=O)C4CCCCC4)c4ccccn4)C3)c2o1
InChIInChI=1S/C28H33FN2O2/c1-19-15-22-16-23(29)17-25(28(22)33-19)21-10-13-31(18-21)14-11-24(26-9-5-6-12-30-26)27(32)20-7-3-2-4-8-20/h5-6,9,12,15-17,20-21,24H,2-4,7-8,10-11,13-14,18H2,1H3
InChIKeyNPUSSHYBFBGSPS-UHFFFAOYSA-N
XLogP6.39
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 ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11245340
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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one (CID 22951445) is 1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one is Cc1cc2cc(F)cc(C3CCN(CCC(C(=O)C4CCCCC4)c4ccccn4)C3)c2o1.
What is the InChIKey of 1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one?
The InChIKey is NPUSSHYBFBGSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O2/c1-19-15-22-16-23(29)17-25(28(22)33-19)21-10-13-31(18-21)14-11-24(26-9-5-6-12-30-26)27(32)20-7-3-2-4-8-20/h5-6,9,12,15-17,20-21,24H,2-4,7-8,10-11,13-14,18H2,1H3.
What are the key properties of 1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one?
1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one has a molecular weight of 448.58 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[3-(5-fluoro-2-methyl-1-benzofuran-7-yl)pyrrolidin-1-yl]-2-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 22951445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).