tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate

C20H29F3N4O2 — CID 59178950

IUPACtert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)29-18(28)27-10-6-15(7-11-27)14-4-8-26(9-5-14)17-12-16(20(21,22)23)24-13-25-17/h12-15H,4-11H2,1-3H3
InChIKeyFOPQAXSEBASJQR-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.36
Rot. Bonds2

About tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 59178950) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID59178950
Molecular FormulaC20H29F3N4O2
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC Nametert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)29-18(28)27-10-6-15(7-11-27)14-4-8-26(9-5-14)17-12-16(20(21,22)23)24-13-25-17/h12-15H,4-11H2,1-3H3
InChIKeyFOPQAXSEBASJQR-UHFFFAOYSA-N
XLogP4.36
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate (CID 59178950) is tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is FOPQAXSEBASJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2/c1-19(2,3)29-18(28)27-10-6-15(7-11-27)14-4-8-26(9-5-14)17-12-16(20(21,22)23)24-13-25-17/h12-15H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59178950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).