1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

C24H29F3N4O4 — CID 55974858

IUPAC1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)CC1
InChIInChI=1S/C24H29F3N4O4/c1-15-20(16(2)31(29-15)19-7-4-6-18(14-19)24(25,26)27)21(32)23(34)30-11-8-17(9-12-30)22(33)28-10-5-13-35-3/h4,6-7,14,17H,5,8-13H2,1-3H3,(H,28,33)
InChIKeyDXXWURHOWLMLLP-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.08
Rot. Bonds8

About 1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 55974858) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID55974858
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)CC1
InChIInChI=1S/C24H29F3N4O4/c1-15-20(16(2)31(29-15)19-7-4-6-18(14-19)24(25,26)27)21(32)23(34)30-11-8-17(9-12-30)22(33)28-10-5-13-35-3/h4,6-7,14,17H,5,8-13H2,1-3H3,(H,28,33)
InChIKeyDXXWURHOWLMLLP-UHFFFAOYSA-N
XLogP3.08
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione
CID 46651984
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779183
1-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78871295
N-(3-methoxypropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24686101
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
CID 7131608
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 56522316
1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 46358028
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide
CID 49401979
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
CID 42921507
N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46542117
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-hydroxypropyl)acetamide
CID 78884584
N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 55733995

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (CID 55974858) is 1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is COCCCNC(=O)C1CCN(C(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)CC1.
What is the InChIKey of 1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The InChIKey is DXXWURHOWLMLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c1-15-20(16(2)31(29-15)19-7-4-6-18(14-19)24(25,26)27)21(32)23(34)30-11-8-17(9-12-30)22(33)28-10-5-13-35-3/h4,6-7,14,17H,5,8-13H2,1-3H3,(H,28,33).
What are the key properties of 1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 494.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 55974858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).