tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate

C18H26F3N3O2 — CID 18187686

IUPACtert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)24-11-8-13(9-12-24)5-4-6-15-22-10-7-14(23-15)18(19,20)21/h7,10,13H,4-6,8-9,11-12H2,1-3H3
InChIKeyQPIOLDNYZUHZAG-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 18187686) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate
PubChem CID18187686
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)24-11-8-13(9-12-24)5-4-6-15-22-10-7-14(23-15)18(19,20)21/h7,10,13H,4-6,8-9,11-12H2,1-3H3
InChIKeyQPIOLDNYZUHZAG-UHFFFAOYSA-N
XLogP4.47
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate (CID 18187686) is tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate?
The InChIKey is QPIOLDNYZUHZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)24-11-8-13(9-12-24)5-4-6-15-22-10-7-14(23-15)18(19,20)21/h7,10,13H,4-6,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 18187686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).