tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

C18H24F3N3O2 — CID 129216529

IUPACtert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCC1CN(c1ccnc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H24F3N3O2/c1-17(2,3)26-16(25)23-15-11-4-5-12(15)10-24(9-11)13-6-7-22-14(8-13)18(19,20)21/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,23,25)
InChIKeyAIGNBSROEYTFBB-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (PubChem CID 129216529) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
PubChem CID129216529
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Nametert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCC1CN(c1ccnc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H24F3N3O2/c1-17(2,3)26-16(25)23-15-11-4-5-12(15)10-24(9-11)13-6-7-22-14(8-13)18(19,20)21/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,23,25)
InChIKeyAIGNBSROEYTFBB-UHFFFAOYSA-N
XLogP3.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (CID 129216529) is tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is CC(C)(C)OC(=O)NC1C2CCC1CN(c1ccnc(C(F)(F)F)c1)C2.
What is the InChIKey of tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The InChIKey is AIGNBSROEYTFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-17(2,3)26-16(25)23-15-11-4-5-12(15)10-24(9-11)13-6-7-22-14(8-13)18(19,20)21/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate has a molecular weight of 371.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is sourced from PubChem (CID 129216529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).