oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate

C16H20F3N3O4 — CID 122267770

IUPACoxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
SMILESO=C(OC1CCOCC1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H20F3N3O4/c17-16(18,19)13-3-6-20-14(21-13)25-12-2-1-7-22(10-12)15(23)26-11-4-8-24-9-5-11/h3,6,11-12H,1-2,4-5,7-10H2
InChIKeyJDEIDNKRXBPMJO-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.65
Rot. Bonds3

About oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate

oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate (PubChem CID 122267770) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
PubChem CID122267770
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Nameoxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
SMILESO=C(OC1CCOCC1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H20F3N3O4/c17-16(18,19)13-3-6-20-14(21-13)25-12-2-1-7-22(10-12)15(23)26-11-4-8-24-9-5-11/h3,6,11-12H,1-2,4-5,7-10H2
InChIKeyJDEIDNKRXBPMJO-UHFFFAOYSA-N
XLogP2.65
TPSA73.78 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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The IUPAC name of oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate (CID 122267770) is oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate is O=C(OC1CCOCC1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The InChIKey is JDEIDNKRXBPMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c17-16(18,19)13-3-6-20-14(21-13)25-12-2-1-7-22(10-12)15(23)26-11-4-8-24-9-5-11/h3,6,11-12H,1-2,4-5,7-10H2.
What are the key properties of oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate?
oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 122267770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).