1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H28F4N4O2 — CID 59496019

IUPAC1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C22H28F4N4O2/c1-20(2,19(32)27-3)4-5-30-17(22(24,25)26)15(11-28-30)18(31)29-16-13-6-12-7-14(16)10-21(23,8-12)9-13/h4-5,11-14,16H,6-10H2,1-3H3,(H,27,32)(H,29,31)/b5-4+
InChIKeyAEUWLJFAIJQXLN-SNAWJCMRSA-N
MW456.48 g/mol
LogP3.79
Rot. Bonds5

About 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 59496019) has the molecular formula C22H28F4N4O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID59496019
Molecular FormulaC22H28F4N4O2
Molecular Weight456.48 g/mol
Exact Mass456.21
IUPAC Name1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C22H28F4N4O2/c1-20(2,19(32)27-3)4-5-30-17(22(24,25)26)15(11-28-30)18(31)29-16-13-6-12-7-14(16)10-21(23,8-12)9-13/h4-5,11-14,16H,6-10H2,1-3H3,(H,27,32)(H,29,31)/b5-4+
InChIKeyAEUWLJFAIJQXLN-SNAWJCMRSA-N
XLogP3.79
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 59496019) is 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1C(F)(F)F.
What is the InChIKey of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is AEUWLJFAIJQXLN-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H28F4N4O2/c1-20(2,19(32)27-3)4-5-30-17(22(24,25)26)15(11-28-30)18(31)29-16-13-6-12-7-14(16)10-21(23,8-12)9-13/h4-5,11-14,16H,6-10H2,1-3H3,(H,27,32)(H,29,31)/b5-4+.
What are the key properties of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 59496019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).