benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate

C26H25F3N4O4 — CID 162624976

IUPACbenzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C26H25F3N4O4/c27-26(28,29)23-22(13-30-31-24(23)34)33-14-18-6-7-21(12-19(18)15-33)37-20-8-10-32(11-9-20)25(35)36-16-17-4-2-1-3-5-17/h1-7,12-13,20H,8-11,14-16H2,(H,31,34)
InChIKeyKRHLAZNYCWEULN-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.49
Rot. Bonds5

About benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate

benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate (PubChem CID 162624976) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate
PubChem CID162624976
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Namebenzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C26H25F3N4O4/c27-26(28,29)23-22(13-30-31-24(23)34)33-14-18-6-7-21(12-19(18)15-33)37-20-8-10-32(11-9-20)25(35)36-16-17-4-2-1-3-5-17/h1-7,12-13,20H,8-11,14-16H2,(H,31,34)
InChIKeyKRHLAZNYCWEULN-UHFFFAOYSA-N
XLogP4.49
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 67107855
benzyl 4-(2-fluorophenoxy)piperidine-1-carboxylate
CID 143774976
1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 19358363
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl 4-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 121160967
benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate
CID 156613475
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate (CID 162624976) is benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1.
What is the InChIKey of benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate?
The InChIKey is KRHLAZNYCWEULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c27-26(28,29)23-22(13-30-31-24(23)34)33-14-18-6-7-21(12-19(18)15-33)37-20-8-10-32(11-9-20)25(35)36-16-17-4-2-1-3-5-17/h1-7,12-13,20H,8-11,14-16H2,(H,31,34).
What are the key properties of benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate?
benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate has a molecular weight of 514.50 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 162624976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).