3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid

C18H18F3N3O3 — CID 138055040

IUPAC3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(=O)N2CCCC(c3cc(C(F)(F)F)n[nH]3)C2)c1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)15-9-14(22-23-15)13-5-2-6-24(10-13)16(25)8-11-3-1-4-12(7-11)17(26)27/h1,3-4,7,9,13H,2,5-6,8,10H2,(H,22,23)(H,26,27)
InChIKeyFLCHEJODWSHUCY-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.08
Rot. Bonds4

About 3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid

3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid (PubChem CID 138055040) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid
PubChem CID138055040
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(=O)N2CCCC(c3cc(C(F)(F)F)n[nH]3)C2)c1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)15-9-14(22-23-15)13-5-2-6-24(10-13)16(25)8-11-3-1-4-12(7-11)17(26)27/h1,3-4,7,9,13H,2,5-6,8,10H2,(H,22,23)(H,26,27)
InChIKeyFLCHEJODWSHUCY-UHFFFAOYSA-N
XLogP3.08
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid
CID 164879185
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid
CID 164879193
5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid
CID 164879213
[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 24791139
3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106382
4-{[3-(2H-Pyrazol-3-ylmethyl)piperidin-1-YL]methyl}benzoic acid
CID 110106383
2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106384
3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 118739928
3-(5-oxo-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl)benzoic acid
CID 134807958
4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 72838671
3-[6-(oxan-4-ylmethyl)-5-oxo-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-3-yl]benzoic acid
CID 134810253
methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 42691526

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid (CID 138055040) is 3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid is O=C(O)c1cccc(CC(=O)N2CCCC(c3cc(C(F)(F)F)n[nH]3)C2)c1.
What is the InChIKey of 3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid?
The InChIKey is FLCHEJODWSHUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)15-9-14(22-23-15)13-5-2-6-24(10-13)16(25)8-11-3-1-4-12(7-11)17(26)27/h1,3-4,7,9,13H,2,5-6,8,10H2,(H,22,23)(H,26,27).
What are the key properties of 3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid?
3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid has a molecular weight of 381.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 138055040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).