4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide

C22H25FN2O2 — CID 163765707

IUPAC4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)(C)C1=CCC(C(=O)Nc2cc(C3=CCC(F)C=C3)c[nH]c2=O)C=C1
InChIInChI=1S/C22H25FN2O2/c1-22(2,3)17-8-4-15(5-9-17)20(26)25-19-12-16(13-24-21(19)27)14-6-10-18(23)11-7-14/h4,6-10,12-13,15,18H,5,11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyMCBXPZNCWWORCW-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.54
Rot. Bonds3

About 4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide

4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 163765707) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID163765707
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)(C)C1=CCC(C(=O)Nc2cc(C3=CCC(F)C=C3)c[nH]c2=O)C=C1
InChIInChI=1S/C22H25FN2O2/c1-22(2,3)17-8-4-15(5-9-17)20(26)25-19-12-16(13-24-21(19)27)14-6-10-18(23)11-7-14/h4,6-10,12-13,15,18H,5,11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyMCBXPZNCWWORCW-UHFFFAOYSA-N
XLogP4.54
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide (CID 163765707) is 4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide is CC(C)(C)C1=CCC(C(=O)Nc2cc(C3=CCC(F)C=C3)c[nH]c2=O)C=C1.
What is the InChIKey of 4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is MCBXPZNCWWORCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-22(2,3)17-8-4-15(5-9-17)20(26)25-19-12-16(13-24-21(19)27)14-6-10-18(23)11-7-14/h4,6-10,12-13,15,18H,5,11H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide?
4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 368.45 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 163765707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).