tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate

C18H23F6N3O2 — CID 103595911

IUPACtert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F6N3O2/c1-16(2,3)29-15(28)26(4)11-5-7-27(8-6-11)12-9-13(17(19,20)21)25-14(10-12)18(22,23)24/h9-11H,5-8H2,1-4H3
InChIKeyGYUQHJGNBPHHSP-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.95
Rot. Bonds2

About tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 103595911) has the molecular formula C18H23F6N3O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID103595911
Molecular FormulaC18H23F6N3O2
Molecular Weight427.39 g/mol
Exact Mass427.17
IUPAC Nametert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F6N3O2/c1-16(2,3)29-15(28)26(4)11-5-7-27(8-6-11)12-9-13(17(19,20)21)25-14(10-12)18(22,23)24/h9-11H,5-8H2,1-4H3
InChIKeyGYUQHJGNBPHHSP-UHFFFAOYSA-N
XLogP4.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate (CID 103595911) is tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is GYUQHJGNBPHHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F6N3O2/c1-16(2,3)29-15(28)26(4)11-5-7-27(8-6-11)12-9-13(17(19,20)21)25-14(10-12)18(22,23)24/h9-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 427.39 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 103595911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).