tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate

C22H26F3N3O4 — CID 134813641

IUPACtert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1
InChIInChI=1S/C22H26F3N3O4/c1-21(2,3)32-20(29)27-15-9-12-28(13-10-15)19-14-18(8-11-26-19)30-16-4-6-17(7-5-16)31-22(23,24)25/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,27,29)
InChIKeyHXRABPLKNDJNJK-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 134813641) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID134813641
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Nametert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1
InChIInChI=1S/C22H26F3N3O4/c1-21(2,3)32-20(29)27-15-9-12-28(13-10-15)19-14-18(8-11-26-19)30-16-4-6-17(7-5-16)31-22(23,24)25/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,27,29)
InChIKeyHXRABPLKNDJNJK-UHFFFAOYSA-N
XLogP5.27
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate (CID 134813641) is tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is HXRABPLKNDJNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-21(2,3)32-20(29)27-15-9-12-28(13-10-15)19-14-18(8-11-26-19)30-16-4-6-17(7-5-16)31-22(23,24)25/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 453.46 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 134813641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).