N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C24H25F3N6O2 — CID 161431236

IUPACN-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(c2ccccn2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O2/c25-24(26,27)22-19(17-33(30-22)18-7-2-1-3-8-18)23(35)29-12-6-10-21(34)32-15-13-31(14-16-32)20-9-4-5-11-28-20/h1-5,7-9,11,17H,6,10,12-16H2,(H,29,35)
InChIKeyVYAREQGSCMKIJY-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.14
Rot. Bonds7

About N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 161431236) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID161431236
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC NameN-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(c2ccccn2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O2/c25-24(26,27)22-19(17-33(30-22)18-7-2-1-3-8-18)23(35)29-12-6-10-21(34)32-15-13-31(14-16-32)20-9-4-5-11-28-20/h1-5,7-9,11,17H,6,10,12-16H2,(H,29,35)
InChIKeyVYAREQGSCMKIJY-UHFFFAOYSA-N
XLogP3.14
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 160698834
N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 158858702
N-[4-oxo-4-(3-pyridin-3-ylpyrrolidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 160718695
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037
3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66686657
N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159284157
1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66687095
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159850667
N-[4-oxo-4-(2-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 158108015
N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 149355734
N-[2-[(4-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66686507

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 161431236) is N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCCC(=O)N1CCN(c2ccccn2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VYAREQGSCMKIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c25-24(26,27)22-19(17-33(30-22)18-7-2-1-3-8-18)23(35)29-12-6-10-21(34)32-15-13-31(14-16-32)20-9-4-5-11-28-20/h1-5,7-9,11,17H,6,10,12-16H2,(H,29,35).
What are the key properties of N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 161431236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).