tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate

C23H26F3N3O4 — CID 169189914

IUPACtert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
SMILESCc1cc(C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C23H26F3N3O4/c1-13-10-17(20(31)14-6-5-9-29(12-14)21(32)33-22(2,3)4)27-28-19(13)16-8-7-15(11-18(16)30)23(24,25)26/h7-8,10-11,14,30H,5-6,9,12H2,1-4H3/t14-/m1/s1
InChIKeyJHYSZCHKYCBKBA-CQSZACIVSA-N
MW465.47 g/mol
LogP5.01
Rot. Bonds3

About tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate (PubChem CID 169189914) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
PubChem CID169189914
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Nametert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
SMILESCc1cc(C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C23H26F3N3O4/c1-13-10-17(20(31)14-6-5-9-29(12-14)21(32)33-22(2,3)4)27-28-19(13)16-8-7-15(11-18(16)30)23(24,25)26/h7-8,10-11,14,30H,5-6,9,12H2,1-4H3/t14-/m1/s1
InChIKeyJHYSZCHKYCBKBA-CQSZACIVSA-N
XLogP5.01
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 170226419
tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 175801079
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
tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate
CID 169066830
2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 170227299
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
tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5H-thieno[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 177071088
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate (CID 169189914) is tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate is Cc1cc(C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate?
The InChIKey is JHYSZCHKYCBKBA-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-13-10-17(20(31)14-6-5-9-29(12-14)21(32)33-22(2,3)4)27-28-19(13)16-8-7-15(11-18(16)30)23(24,25)26/h7-8,10-11,14,30H,5-6,9,12H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate has a molecular weight of 465.47 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 169189914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).