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

C41H41ClF8N4O2 — CID 159589514

IUPACtert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C(F)(F)F)cc3)c1)C2.Cl.Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F4N2O2.C18H16F4N2.ClH/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;19-17-15(10-1-3-12(4-2-10)18(20,21)22)7-11(9-23-17)14-8-13-5-6-16(14)24-13;/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3;1-4,7,9,13-14,16,24H,5-6,8H2;1H
InChIKeyZVUIIQOXCIIYCY-UHFFFAOYSA-N
MW809.24 g/mol
LogP11.10
Rot. Bonds4

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

tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (PubChem CID 159589514) has the molecular formula C41H41ClF8N4O2 and a molecular weight of 809.24 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;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
PubChem CID159589514
Molecular FormulaC41H41ClF8N4O2
Molecular Weight809.24 g/mol
Exact Mass808.28
IUPAC Nametert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C(F)(F)F)cc3)c1)C2.Cl.Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F4N2O2.C18H16F4N2.ClH/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;19-17-15(10-1-3-12(4-2-10)18(20,21)22)7-11(9-23-17)14-8-13-5-6-16(14)24-13;/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3;1-4,7,9,13-14,16,24H,5-6,8H2;1H
InChIKeyZVUIIQOXCIIYCY-UHFFFAOYSA-N
XLogP11.10
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.24
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 72678882
Tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine
CID 90810330
(3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate
CID 159479523
Tert-butyl 2-(5-bromo-6-fluoro-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;(4-methylphenyl)boronic acid
CID 161412029
tert-butyl (1R,4S)-2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 60195204
Tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 157267070
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid
CID 158630863
Tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 159043040
4-[5-(7-Azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride
CID 159742361
Bis(tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate);tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;methane
CID 161633573
Tert-butyl 3-[1-[(3-fluorophenyl)methyl]indol-3-yl]pyrrolidine-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-pyrrolidin-3-ylindole
CID 162134435

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;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The IUPAC name of tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (CID 159589514) is tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.
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;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The canonical SMILES for tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C(F)(F)F)cc3)c1)C2.Cl.Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The InChIKey is ZVUIIQOXCIIYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O2.C18H16F4N2.ClH/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;19-17-15(10-1-3-12(4-2-10)18(20,21)22)7-11(9-23-17)14-8-13-5-6-16(14)24-13;/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3;1-4,7,9,13-14,16,24H,5-6,8H2;1H.
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;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride has a molecular weight of 809.24 g/mol, XLogP of 11.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride is sourced from PubChem (CID 159589514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).