1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one

C27H35FN2O3 — CID 158644623

IUPAC1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one
SMILESCCC(=O)c1cc(C(=O)CCCCC2CCCN(CCF)C2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C27H35FN2O3/c1-2-25(31)24-17-23(20-30(27(24)33)19-22-9-4-3-5-10-22)26(32)13-7-6-11-21-12-8-15-29(18-21)16-14-28/h3-5,9-10,17,20-21H,2,6-8,11-16,18-19H2,1H3
InChIKeyIAUUEFDMIYLKIQ-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.91
Rot. Bonds12

About 1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one

1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one (PubChem CID 158644623) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one.

Molecular Properties

Compound Name1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one
PubChem CID158644623
Molecular FormulaC27H35FN2O3
Molecular Weight454.59 g/mol
Exact Mass454.26
IUPAC Name1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one
SMILESCCC(=O)c1cc(C(=O)CCCCC2CCCN(CCF)C2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C27H35FN2O3/c1-2-25(31)24-17-23(20-30(27(24)33)19-22-9-4-3-5-10-22)26(32)13-7-6-11-21-12-8-15-29(18-21)16-14-28/h3-5,9-10,17,20-21H,2,6-8,11-16,18-19H2,1H3
InChIKeyIAUUEFDMIYLKIQ-UHFFFAOYSA-N
XLogP4.91
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one?
The IUPAC name of 1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one (CID 158644623) is 1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one.
What is the SMILES notation for 1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one?
The canonical SMILES for 1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one is CCC(=O)c1cc(C(=O)CCCCC2CCCN(CCF)C2)cn(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one?
The InChIKey is IAUUEFDMIYLKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-2-25(31)24-17-23(20-30(27(24)33)19-22-9-4-3-5-10-22)26(32)13-7-6-11-21-12-8-15-29(18-21)16-14-28/h3-5,9-10,17,20-21H,2,6-8,11-16,18-19H2,1H3.
What are the key properties of 1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one?
1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one has a molecular weight of 454.59 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[5-[1-(2-fluoroethyl)piperidin-3-yl]pentanoyl]-3-propanoylpyridin-2-one is sourced from PubChem (CID 158644623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).