2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

C18H16F4N2O2S — CID 71462289

IUPAC2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1)C(F)(F)F
InChIInChI=1S/C18H16F4N2O2S/c19-17-15(7-11(9-23-17)14-8-12-3-6-16(14)24-12)10-1-4-13(5-2-10)27(25,26)18(20,21)22/h1-2,4-5,7,9,12,14,16,24H,3,6,8H2
InChIKeyXADIAGJQJVHXBU-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.79
Rot. Bonds3

About 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 71462289) has the molecular formula C18H16F4N2O2S and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
PubChem CID71462289
Molecular FormulaC18H16F4N2O2S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC Name2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1)C(F)(F)F
InChIInChI=1S/C18H16F4N2O2S/c19-17-15(7-11(9-23-17)14-8-12-3-6-16(14)24-12)10-1-4-13(5-2-10)27(25,26)18(20,21)22/h1-2,4-5,7,9,12,14,16,24H,3,6,8H2
InChIKeyXADIAGJQJVHXBU-UHFFFAOYSA-N
XLogP3.79
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (CID 71462289) is 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is O=S(=O)(c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1)C(F)(F)F.
What is the InChIKey of 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is XADIAGJQJVHXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O2S/c19-17-15(7-11(9-23-17)14-8-12-3-6-16(14)24-12)10-1-4-13(5-2-10)27(25,26)18(20,21)22/h1-2,4-5,7,9,12,14,16,24H,3,6,8H2.
What are the key properties of 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 400.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 71462289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).