tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate

C26H28F3N3O3 — CID 169066830

IUPACtert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIInChI=1S/C26H28F3N3O3/c1-25(2,3)35-24(34)32-12-6-7-16(15-32)13-21-18-8-4-5-9-19(18)23(31-30-21)20-11-10-17(14-22(20)33)26(27,28)29/h4-5,8-11,14,16,33H,6-7,12-13,15H2,1-3H3
InChIKeyNQYJLOBXTXRDOY-UHFFFAOYSA-N
MW487.52 g/mol
LogP6.21
Rot. Bonds3

About tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 169066830) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID169066830
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Nametert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIInChI=1S/C26H28F3N3O3/c1-25(2,3)35-24(34)32-12-6-7-16(15-32)13-21-18-8-4-5-9-19(18)23(31-30-21)20-11-10-17(14-22(20)33)26(27,28)29/h4-5,8-11,14,16,33H,6-7,12-13,15H2,1-3H3
InChIKeyNQYJLOBXTXRDOY-UHFFFAOYSA-N
XLogP6.21
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 169189914
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 (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 (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
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 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate
CID 176569942
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
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 (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate (CID 169066830) is tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1.
What is the InChIKey of tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is NQYJLOBXTXRDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-25(2,3)35-24(34)32-12-6-7-16(15-32)13-21-18-8-4-5-9-19(18)23(31-30-21)20-11-10-17(14-22(20)33)26(27,28)29/h4-5,8-11,14,16,33H,6-7,12-13,15H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169066830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).