5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide

C20H21FN2O2 — CID 147443672

IUPAC5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide
SMILESC=C/C(=C\C=C\F)c1cn(C2=CC=CC(C(=O)NC)C2)c(=O)cc1C
InChIInChI=1S/C20H21FN2O2/c1-4-15(8-6-10-21)18-13-23(19(24)11-14(18)2)17-9-5-7-16(12-17)20(25)22-3/h4-11,13,16H,1,12H2,2-3H3,(H,22,25)/b10-6+,15-8+
InChIKeyDWRYJPRBOWHCSR-QALZRTLFSA-N
MW340.40 g/mol
LogP3.37
Rot. Bonds5

About 5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide

5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 147443672) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID147443672
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide
SMILESC=C/C(=C\C=C\F)c1cn(C2=CC=CC(C(=O)NC)C2)c(=O)cc1C
InChIInChI=1S/C20H21FN2O2/c1-4-15(8-6-10-21)18-13-23(19(24)11-14(18)2)17-9-5-7-16(12-17)20(25)22-3/h4-11,13,16H,1,12H2,2-3H3,(H,22,25)/b10-6+,15-8+
InChIKeyDWRYJPRBOWHCSR-QALZRTLFSA-N
XLogP3.37
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide (CID 147443672) is 5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide is C=C/C(=C\C=C\F)c1cn(C2=CC=CC(C(=O)NC)C2)c(=O)cc1C.
What is the InChIKey of 5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is DWRYJPRBOWHCSR-QALZRTLFSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-4-15(8-6-10-21)18-13-23(19(24)11-14(18)2)17-9-5-7-16(12-17)20(25)22-3/h4-11,13,16H,1,12H2,2-3H3,(H,22,25)/b10-6+,15-8+.
What are the key properties of 5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide?
5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-4-methyl-2-oxo-1-pyridinyl]-N-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 147443672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).