tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

C23H26F3N3O3 — CID 67990242

IUPACtert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccnc(C(F)(F)F)c4)ncc3O2)CC1
InChIInChI=1S/C23H26F3N3O3/c1-22(2,3)32-21(30)29-8-5-14(6-9-29)18-11-16-10-17(28-13-19(16)31-18)15-4-7-27-20(12-15)23(24,25)26/h4,7,10,12-14,18H,5-6,8-9,11H2,1-3H3
InChIKeyXIFYSJGZERYPAY-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 67990242) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID67990242
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Nametert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccnc(C(F)(F)F)c4)ncc3O2)CC1
InChIInChI=1S/C23H26F3N3O3/c1-22(2,3)32-21(30)29-8-5-14(6-9-29)18-11-16-10-17(28-13-19(16)31-18)15-4-7-27-20(12-15)23(24,25)26/h4,7,10,12-14,18H,5-6,8-9,11H2,1-3H3
InChIKeyXIFYSJGZERYPAY-UHFFFAOYSA-N
XLogP5.11
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (CID 67990242) is tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccnc(C(F)(F)F)c4)ncc3O2)CC1.
What is the InChIKey of tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is XIFYSJGZERYPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-22(2,3)32-21(30)29-8-5-14(6-9-29)18-11-16-10-17(28-13-19(16)31-18)15-4-7-27-20(12-15)23(24,25)26/h4,7,10,12-14,18H,5-6,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67990242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).