methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate

C21H24F3N3O3 — CID 178140702

IUPACmethyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](Cc2cc(C)c(-c3ccc(C(F)(F)F)cc3O)nn2)CN1C
InChIInChI=1S/C21H24F3N3O3/c1-12-8-15(9-13-4-7-17(20(29)30-3)27(2)11-13)25-26-19(12)16-6-5-14(10-18(16)28)21(22,23)24/h5-6,8,10,13,17,28H,4,7,9,11H2,1-3H3/t13-,17+/m0/s1
InChIKeyCVOAFWZMBOMHIZ-SUMWQHHRSA-N
MW423.44 g/mol
LogP3.60
Rot. Bonds4

About methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate

methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate (PubChem CID 178140702) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate
PubChem CID178140702
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Namemethyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](Cc2cc(C)c(-c3ccc(C(F)(F)F)cc3O)nn2)CN1C
InChIInChI=1S/C21H24F3N3O3/c1-12-8-15(9-13-4-7-17(20(29)30-3)27(2)11-13)25-26-19(12)16-6-5-14(10-18(16)28)21(22,23)24/h5-6,8,10,13,17,28H,4,7,9,11H2,1-3H3/t13-,17+/m0/s1
InChIKeyCVOAFWZMBOMHIZ-SUMWQHHRSA-N
XLogP3.60
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate with MolForge

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Related Compounds

4-[(3S)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]piperidin-1-yl]butanoic acid
CID 178140497
ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate
CID 178140257
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 170227299
(2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140540
2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852374
tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 169189914
CID 174116617
CID 174116617
tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate
CID 169066830
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
2-[6-[5-(dimethylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;ethane
CID 169189956
methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140782

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate?
The IUPAC name of methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate (CID 178140702) is methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate is COC(=O)[C@H]1CC[C@@H](Cc2cc(C)c(-c3ccc(C(F)(F)F)cc3O)nn2)CN1C.
What is the InChIKey of methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate?
The InChIKey is CVOAFWZMBOMHIZ-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-12-8-15(9-13-4-7-17(20(29)30-3)27(2)11-13)25-26-19(12)16-6-5-14(10-18(16)28)21(22,23)24/h5-6,8,10,13,17,28H,4,7,9,11H2,1-3H3/t13-,17+/m0/s1.
What are the key properties of methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate?
methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate is sourced from PubChem (CID 178140702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).