tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate

C16H23F3N4O2 — CID 126849972

IUPACtert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cc(CC(F)(F)F)ncn2)C1
InChIInChI=1S/C16H23F3N4O2/c1-15(2,3)25-14(24)22-11-5-4-6-23(9-11)13-7-12(20-10-21-13)8-16(17,18)19/h7,10-11H,4-6,8-9H2,1-3H3,(H,22,24)
InChIKeyPNKXLKJIHQZCMH-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 126849972) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID126849972
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Nametert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cc(CC(F)(F)F)ncn2)C1
InChIInChI=1S/C16H23F3N4O2/c1-15(2,3)25-14(24)22-11-5-4-6-23(9-11)13-7-12(20-10-21-13)8-16(17,18)19/h7,10-11H,4-6,8-9H2,1-3H3,(H,22,24)
InChIKeyPNKXLKJIHQZCMH-UHFFFAOYSA-N
XLogP3.07
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 126849972) is tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2cc(CC(F)(F)F)ncn2)C1.
What is the InChIKey of tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is PNKXLKJIHQZCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-15(2,3)25-14(24)22-11-5-4-6-23(9-11)13-7-12(20-10-21-13)8-16(17,18)19/h7,10-11H,4-6,8-9H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 360.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 126849972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).