methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate

C24H22F3N3O3 — CID 42691526

IUPACmethyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(-c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)cc2)CC1
InChIInChI=1S/C24H22F3N3O3/c1-33-23(32)17-9-11-30(12-10-17)22(31)16-7-5-15(6-8-16)20-14-21(29-28-20)18-3-2-4-19(13-18)24(25,26)27/h2-8,13-14,17H,9-12H2,1H3,(H,28,29)
InChIKeyYWJUTAKOZLYIAU-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.79
Rot. Bonds4

About methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate

methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate (PubChem CID 42691526) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
PubChem CID42691526
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Namemethyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(-c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)cc2)CC1
InChIInChI=1S/C24H22F3N3O3/c1-33-23(32)17-9-11-30(12-10-17)22(31)16-7-5-15(6-8-16)20-14-21(29-28-20)18-3-2-4-19(13-18)24(25,26)27/h2-8,13-14,17H,9-12H2,1H3,(H,28,29)
InChIKeyYWJUTAKOZLYIAU-UHFFFAOYSA-N
XLogP4.79
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091627
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methanone
CID 46910066
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 92773243
[(3S)-3-methoxypiperidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 125165088
ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate
CID 134799912
[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-propylpiperazin-1-yl)methanone
CID 46092149
N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 92772919
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
methyl 1-(1H-indazole-6-carbonyl)piperidine-4-carboxylate
CID 43410335
ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate
CID 35512333
ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 144790688
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091589

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate (CID 42691526) is methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(-c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate?
The InChIKey is YWJUTAKOZLYIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-33-23(32)17-9-11-30(12-10-17)22(31)16-7-5-15(6-8-16)20-14-21(29-28-20)18-3-2-4-19(13-18)24(25,26)27/h2-8,13-14,17H,9-12H2,1H3,(H,28,29).
What are the key properties of methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate?
methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate has a molecular weight of 457.45 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42691526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).