tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C16H20F3N3O4 — CID 86666511

IUPACtert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C=O)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H20F3N3O4/c1-15(2,3)26-14(24)22-6-4-11(5-7-22)25-12-8-10(9-23)20-13(21-12)16(17,18)19/h8-9,11H,4-7H2,1-3H3
InChIKeyGYKZLOWQKLFAOY-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 86666511) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID86666511
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Nametert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C=O)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H20F3N3O4/c1-15(2,3)26-14(24)22-6-4-11(5-7-22)25-12-8-10(9-23)20-13(21-12)16(17,18)19/h8-9,11H,4-7H2,1-3H3
InChIKeyGYKZLOWQKLFAOY-UHFFFAOYSA-N
XLogP3.09
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 86666511) is tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(C=O)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is GYKZLOWQKLFAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-15(2,3)26-14(24)22-6-4-11(5-7-22)25-12-8-10(9-23)20-13(21-12)16(17,18)19/h8-9,11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 86666511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).