2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C19H26FNO3 — CID 67159920

IUPAC2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)C(=O)N2CCC(F)CC2)=C(C)C1=O
InChIInChI=1S/C19H26FNO3/c1-11(19(24)21-9-7-15(20)8-10-21)5-6-16-14(4)17(22)12(2)13(3)18(16)23/h11,15H,5-10H2,1-4H3
InChIKeyZZBCRHFBRFRIHC-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.17
Rot. Bonds4

About 2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 67159920) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is 2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID67159920
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)C(=O)N2CCC(F)CC2)=C(C)C1=O
InChIInChI=1S/C19H26FNO3/c1-11(19(24)21-9-7-15(20)8-10-21)5-6-16-14(4)17(22)12(2)13(3)18(16)23/h11,15H,5-10H2,1-4H3
InChIKeyZZBCRHFBRFRIHC-UHFFFAOYSA-N
XLogP3.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 67159920) is 2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)C(=O)N2CCC(F)CC2)=C(C)C1=O.
What is the InChIKey of 2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZZBCRHFBRFRIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-11(19(24)21-9-7-15(20)8-10-21)5-6-16-14(4)17(22)12(2)13(3)18(16)23/h11,15H,5-10H2,1-4H3.
What are the key properties of 2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 335.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67159920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).