N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H28F4N4O — CID 112827081

IUPACN-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC1CC(C)CN(CCCCNC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)C1
InChIInChI=1S/C22H28F4N4O/c1-15-11-16(2)14-29(13-15)10-6-5-9-27-21(31)17-12-28-30(20(17)22(24,25)26)19-8-4-3-7-18(19)23/h3-4,7-8,12,15-16H,5-6,9-11,13-14H2,1-2H3,(H,27,31)
InChIKeyNHMXEMSTUSZWLB-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.52
Rot. Bonds7

About N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 112827081) has the molecular formula C22H28F4N4O and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID112827081
Molecular FormulaC22H28F4N4O
Molecular Weight440.49 g/mol
Exact Mass440.22
IUPAC NameN-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC1CC(C)CN(CCCCNC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)C1
InChIInChI=1S/C22H28F4N4O/c1-15-11-16(2)14-29(13-15)10-6-5-9-27-21(31)17-12-28-30(20(17)22(24,25)26)19-8-4-3-7-18(19)23/h3-4,7-8,12,15-16H,5-6,9-11,13-14H2,1-2H3,(H,27,31)
InChIKeyNHMXEMSTUSZWLB-UHFFFAOYSA-N
XLogP4.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(N-ethylanilino)propyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813848
1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112822501
1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52518070
1-(2-fluorophenyl)-N-[2-(N-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813879
1-(2-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122133694
1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112824216
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821757
1-(2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112843324
1-(2-fluorophenyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112818169
N-(2-amino-1-cyclopropylethyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119617660
1-(2-fluorophenyl)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821430
1-(2-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813973

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 112827081) is N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CC1CC(C)CN(CCCCNC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)C1.
What is the InChIKey of N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NHMXEMSTUSZWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4O/c1-15-11-16(2)14-29(13-15)10-6-5-9-27-21(31)17-12-28-30(20(17)22(24,25)26)19-8-4-3-7-18(19)23/h3-4,7-8,12,15-16H,5-6,9-11,13-14H2,1-2H3,(H,27,31).
What are the key properties of N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 440.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112827081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).