(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate

C22H26F3N5O4 — CID 178140973

IUPAC(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
SMILESCc1cc(N[C@@H]2CC[C@@H](C(=O)OCCCC(N)=O)NC2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C22H26F3N5O4/c1-12-9-19(29-30-20(12)15-6-4-13(10-17(15)31)22(23,24)25)28-14-5-7-16(27-11-14)21(33)34-8-2-3-18(26)32/h4,6,9-10,14,16,27,31H,2-3,5,7-8,11H2,1H3,(H2,26,32)(H,28,29)/t14-,16+/m1/s1
InChIKeyKFHADIOHLZHWIA-ZBFHGGJFSA-N
MW481.48 g/mol
LogP2.52
Rot. Bonds8

About (4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate

(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate (PubChem CID 178140973) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
PubChem CID178140973
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Name(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
SMILESCc1cc(N[C@@H]2CC[C@@H](C(=O)OCCCC(N)=O)NC2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C22H26F3N5O4/c1-12-9-19(29-30-20(12)15-6-4-13(10-17(15)31)22(23,24)25)28-14-5-7-16(27-11-14)21(33)34-8-2-3-18(26)32/h4,6,9-10,14,16,27,31H,2-3,5,7-8,11H2,1H3,(H2,26,32)(H,28,29)/t14-,16+/m1/s1
InChIKeyKFHADIOHLZHWIA-ZBFHGGJFSA-N
XLogP2.52
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-N,N-dimethylpiperidine-2-carboxamide
CID 178140716
2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140341
ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140959
methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140782
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
2-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914
tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 171838033
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
ethyl 7-[2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-5-azaspiro[2.5]octan-5-yl]heptanoate
CID 178140626
tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 171838076

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
The IUPAC name of (4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate (CID 178140973) is (4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate.
What is the SMILES notation for (4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
The canonical SMILES for (4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate is Cc1cc(N[C@@H]2CC[C@@H](C(=O)OCCCC(N)=O)NC2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of (4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
The InChIKey is KFHADIOHLZHWIA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-12-9-19(29-30-20(12)15-6-4-13(10-17(15)31)22(23,24)25)28-14-5-7-16(27-11-14)21(33)34-8-2-3-18(26)32/h4,6,9-10,14,16,27,31H,2-3,5,7-8,11H2,1H3,(H2,26,32)(H,28,29)/t14-,16+/m1/s1.
What are the key properties of (4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate has a molecular weight of 481.48 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate is sourced from PubChem (CID 178140973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).