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

C25H24F3N5O3 — CID 160698834

IUPACN-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(c2ccccc2)C(=O)C1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O3/c26-25(27,28)23-20(16-33(30-23)19-10-5-2-6-11-19)24(36)29-13-7-12-21(34)31-14-15-32(22(35)17-31)18-8-3-1-4-9-18/h1-6,8-11,16H,7,12-15,17H2,(H,29,36)
InChIKeyRQIPNTBTCKRRLD-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.28
Rot. Bonds7

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

N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 160698834) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID160698834
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC NameN-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(c2ccccc2)C(=O)C1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O3/c26-25(27,28)23-20(16-33(30-23)19-10-5-2-6-11-19)24(36)29-13-7-12-21(34)31-14-15-32(22(35)17-31)18-8-3-1-4-9-18/h1-6,8-11,16H,7,12-15,17H2,(H,29,36)
InChIKeyRQIPNTBTCKRRLD-UHFFFAOYSA-N
XLogP3.28
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66686657
N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 161431236
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]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 66687031
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037
N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 87107840
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-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66687134
N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159850667

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 160698834) is N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCCC(=O)N1CCN(c2ccccc2)C(=O)C1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RQIPNTBTCKRRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c26-25(27,28)23-20(16-33(30-23)19-10-5-2-6-11-19)24(36)29-13-7-12-21(34)31-14-15-32(22(35)17-31)18-8-3-1-4-9-18/h1-6,8-11,16H,7,12-15,17H2,(H,29,36).
What are the key properties of N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 160698834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).