4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid

C21H24F4N4O2 — CID 123798297

IUPAC4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C2CCCNC2)CC1
InChIInChI=1S/C21H24F4N4O2/c22-17-4-3-14(10-16(17)21(23,24)25)18-12-29(15-2-1-7-26-11-15)19(27-18)13-5-8-28(9-6-13)20(30)31/h3-4,10,12-13,15,26H,1-2,5-9,11H2,(H,30,31)
InChIKeyVWTHTNORXXCJRR-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.49
Rot. Bonds3

About 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid

4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 123798297) has the molecular formula C21H24F4N4O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid
PubChem CID123798297
Molecular FormulaC21H24F4N4O2
Molecular Weight440.44 g/mol
Exact Mass440.18
IUPAC Name4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C2CCCNC2)CC1
InChIInChI=1S/C21H24F4N4O2/c22-17-4-3-14(10-16(17)21(23,24)25)18-12-29(15-2-1-7-26-11-15)19(27-18)13-5-8-28(9-6-13)20(30)31/h3-4,10,12-13,15,26H,1-2,5-9,11H2,(H,30,31)
InChIKeyVWTHTNORXXCJRR-UHFFFAOYSA-N
XLogP4.49
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride
CID 158654968
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-1-methylpiperidin-3-yl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264976
2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid
CID 89442552
tert-butyl 4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264844
tert-butyl 4-[1-ethenyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 134836347
4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid
CID 90169805
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264895
benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 59322400
tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 59322446
benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]pyrrolidine-1-carboxylate;dihydrochloride
CID 88851916
4-[1-[2-(3-fluoroazetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine
CID 89442750
4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 142772782

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid (CID 123798297) is 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C2CCCNC2)CC1.
What is the InChIKey of 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is VWTHTNORXXCJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O2/c22-17-4-3-14(10-16(17)21(23,24)25)18-12-29(15-2-1-7-26-11-15)19(27-18)13-5-8-28(9-6-13)20(30)31/h3-4,10,12-13,15,26H,1-2,5-9,11H2,(H,30,31).
What are the key properties of 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid?
4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 440.44 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidin-3-ylimidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123798297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).