4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid

C22H26F3N3O3 — CID 178140497

IUPAC4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid
SMILESCc1cc(C[C@@H]2CCCN(CCCC(=O)O)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C22H26F3N3O3/c1-14-10-17(11-15-4-2-8-28(13-15)9-3-5-20(30)31)26-27-21(14)18-7-6-16(12-19(18)29)22(23,24)25/h6-7,10,12,15,29H,2-5,8-9,11,13H2,1H3,(H,30,31)/t15-/m0/s1
InChIKeyUWTSATAQNJYVMZ-HNNXBMFYSA-N
MW437.46 g/mol
LogP4.30
Rot. Bonds7

About 4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid

4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid (PubChem CID 178140497) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid
PubChem CID178140497
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid
SMILESCc1cc(C[C@@H]2CCCN(CCCC(=O)O)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C22H26F3N3O3/c1-14-10-17(11-15-4-2-8-28(13-15)9-3-5-20(30)31)26-27-21(14)18-7-6-16(12-19(18)29)22(23,24)25/h6-7,10,12,15,29H,2-5,8-9,11,13H2,1H3,(H,30,31)/t15-/m0/s1
InChIKeyUWTSATAQNJYVMZ-HNNXBMFYSA-N
XLogP4.30
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid with MolForge

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Related Compounds

3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate
CID 178140702
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852374
4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
CID 171837916
CID 174116617
CID 174116617
2-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046
2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 170227299
1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838068
tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 169189914
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816
6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol
CID 171837881

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid (CID 178140497) is 4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid is Cc1cc(C[C@@H]2CCCN(CCCC(=O)O)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid?
The InChIKey is UWTSATAQNJYVMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-14-10-17(11-15-4-2-8-28(13-15)9-3-5-20(30)31)26-27-21(14)18-7-6-16(12-19(18)29)22(23,24)25/h6-7,10,12,15,29H,2-5,8-9,11,13H2,1H3,(H,30,31)/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid?
4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid has a molecular weight of 437.46 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 178140497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).