3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid

C17H18F3N3O2 — CID 122032737

IUPAC3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(n3ccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)15-6-8-23(21-15)14-5-2-7-22(11-14)10-12-3-1-4-13(9-12)16(24)25/h1,3-4,6,8-9,14H,2,5,7,10-11H2,(H,24,25)
InChIKeyIJYHFCOCVOXQME-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.44
Rot. Bonds4

About 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid

3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 122032737) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID122032737
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(n3ccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)15-6-8-23(21-15)14-5-2-7-22(11-14)10-12-3-1-4-13(9-12)16(24)25/h1,3-4,6,8-9,14H,2,5,7,10-11H2,(H,24,25)
InChIKeyIJYHFCOCVOXQME-UHFFFAOYSA-N
XLogP3.44
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]pyridin-2-amine
CID 124626355
4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020851
N-[2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]methanesulfonamide
CID 122138763
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
2,4-dimethyl-5-[[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole
CID 124616399
2-methyl-4-[[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole
CID 124616403
(3R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 124721687
N-[2-[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]propan-2-amine
CID 99838934
N,N-dimethyl-5-[[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-amine
CID 124625051
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid (CID 122032737) is 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC(n3ccc(C(F)(F)F)n3)C2)c1.
What is the InChIKey of 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is IJYHFCOCVOXQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)15-6-8-23(21-15)14-5-2-7-22(11-14)10-12-3-1-4-13(9-12)16(24)25/h1,3-4,6,8-9,14H,2,5,7,10-11H2,(H,24,25).
What are the key properties of 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 353.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122032737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).