4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid

C18H19F3N4O3 — CID 122020851

IUPAC4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCC(n3ccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)15-7-9-25(23-15)14-2-1-8-24(11-14)17(28)22-10-12-3-5-13(6-4-12)16(26)27/h3-7,9,14H,1-2,8,10-11H2,(H,22,28)(H,26,27)
InChIKeyPYEJDTJMXKWNML-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.15
Rot. Bonds4

About 4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020851) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020851
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCC(n3ccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)15-7-9-25(23-15)14-2-1-8-24(11-14)17(28)22-10-12-3-5-13(6-4-12)16(26)27/h3-7,9,14H,1-2,8,10-11H2,(H,22,28)(H,26,27)
InChIKeyPYEJDTJMXKWNML-UHFFFAOYSA-N
XLogP3.15
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-piperidin-4-yl-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxamide
CID 128818696
4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019519
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
3-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzoic acid
CID 122032737
2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 146088301
2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
CID 166277855
2-indazol-1-yl-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 166207781
4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020615
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020331
4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020806

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020851) is 4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCCC(n3ccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of 4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is PYEJDTJMXKWNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c19-18(20,21)15-7-9-25(23-15)14-2-1-8-24(11-14)17(28)22-10-12-3-5-13(6-4-12)16(26)27/h3-7,9,14H,1-2,8,10-11H2,(H,22,28)(H,26,27).
What are the key properties of 4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 396.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).