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

C16H22F3N3O4 — CID 67954756

IUPACtert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(CO)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22F3N3O4/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/h8,11,23H,4-7,9H2,1-3H3
InChIKeyDZUYQMBWPKSZAA-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.77
Rot. Bonds3

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

tert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 67954756) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is tert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID67954756
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC Nametert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(CO)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22F3N3O4/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/h8,11,23H,4-7,9H2,1-3H3
InChIKeyDZUYQMBWPKSZAA-UHFFFAOYSA-N
XLogP2.77
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 67954756) is tert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(CO)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is DZUYQMBWPKSZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O4/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/h8,11,23H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67954756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).