1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C14H13F9N4O2 — CID 89480837

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H13F9N4O2/c15-12(16,17)8-1-4-24-10(26-8)25-7-2-5-27(6-3-7)11(28)29-9(13(18,19)20)14(21,22)23/h1,4,7,9H,2-3,5-6H2,(H,24,25,26)
InChIKeyPUPZNHVEMBTTCY-UHFFFAOYSA-N
MW440.27 g/mol
LogP4.00
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 89480837) has the molecular formula C14H13F9N4O2 and a molecular weight of 440.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID89480837
Molecular FormulaC14H13F9N4O2
Molecular Weight440.27 g/mol
Exact Mass440.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H13F9N4O2/c15-12(16,17)8-1-4-24-10(26-8)25-7-2-5-27(6-3-7)11(28)29-9(13(18,19)20)14(21,22)23/h1,4,7,9H,2-3,5-6H2,(H,24,25,26)
InChIKeyPUPZNHVEMBTTCY-UHFFFAOYSA-N
XLogP4.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 89480837) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is PUPZNHVEMBTTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F9N4O2/c15-12(16,17)8-1-4-24-10(26-8)25-7-2-5-27(6-3-7)11(28)29-9(13(18,19)20)14(21,22)23/h1,4,7,9H,2-3,5-6H2,(H,24,25,26).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 440.27 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 89480837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).