tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

C20H25F3N4O3 — CID 169090315

IUPACtert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(Cn3cc(C(F)(F)F)cn3)n2)CC1
InChIInChI=1S/C20H25F3N4O3/c1-19(2,3)30-18(28)26-9-7-16(8-10-26)29-17-6-4-5-15(25-17)13-27-12-14(11-24-27)20(21,22)23/h4-6,11-12,16H,7-10,13H2,1-3H3
InChIKeyBQYLAABZBAOEQY-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 169090315) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID169090315
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Nametert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(Cn3cc(C(F)(F)F)cn3)n2)CC1
InChIInChI=1S/C20H25F3N4O3/c1-19(2,3)30-18(28)26-9-7-16(8-10-26)29-17-6-4-5-15(25-17)13-27-12-14(11-24-27)20(21,22)23/h4-6,11-12,16H,7-10,13H2,1-3H3
InChIKeyBQYLAABZBAOEQY-UHFFFAOYSA-N
XLogP4.12
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 169090315) is tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cccc(Cn3cc(C(F)(F)F)cn3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is BQYLAABZBAOEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-19(2,3)30-18(28)26-9-7-16(8-10-26)29-17-6-4-5-15(25-17)13-27-12-14(11-24-27)20(21,22)23/h4-6,11-12,16H,7-10,13H2,1-3H3.
What are the key properties of tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 169090315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).