tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C23H24F4N2O2 — CID 72678882

IUPACtert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C(F)(F)F)cc3)c1)C2
InChIInChI=1S/C23H24F4N2O2/c1-22(2,3)31-21(30)29-16-8-9-19(29)17(11-16)14-10-18(20(24)28-12-14)13-4-6-15(7-5-13)23(25,26)27/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3
InChIKeyRIGZUIWEWQHNAR-UHFFFAOYSA-N
MW436.45 g/mol
LogP6.16
Rot. Bonds2

About tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 72678882) has the molecular formula C23H24F4N2O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID72678882
Molecular FormulaC23H24F4N2O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Nametert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C(F)(F)F)cc3)c1)C2
InChIInChI=1S/C23H24F4N2O2/c1-22(2,3)31-21(30)29-16-8-9-19(29)17(11-16)14-10-18(20(24)28-12-14)13-4-6-15(7-5-13)23(25,26)27/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3
InChIKeyRIGZUIWEWQHNAR-UHFFFAOYSA-N
XLogP6.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 72678882) is tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C(F)(F)F)cc3)c1)C2.
What is the InChIKey of tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is RIGZUIWEWQHNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O2/c1-22(2,3)31-21(30)29-16-8-9-19(29)17(11-16)14-10-18(20(24)28-12-14)13-4-6-15(7-5-13)23(25,26)27/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 72678882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).