3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C20H20F3N3O3S — CID 25231360

IUPAC3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1cncc(C(F)(F)F)c1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H20F3N3O3S/c21-20(22,23)13-8-14(12-24-11-13)25-19(27)26-15-6-7-16(26)10-18(9-15)30(28,29)17-4-2-1-3-5-17/h1-5,8,11-12,15-16,18H,6-7,9-10H2,(H,25,27)
InChIKeyGKYNHRLAVIHQPR-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.10
Rot. Bonds3

About 3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 25231360) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID25231360
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1cncc(C(F)(F)F)c1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H20F3N3O3S/c21-20(22,23)13-8-14(12-24-11-13)25-19(27)26-15-6-7-16(26)10-18(9-15)30(28,29)17-4-2-1-3-5-17/h1-5,8,11-12,15-16,18H,6-7,9-10H2,(H,25,27)
InChIKeyGKYNHRLAVIHQPR-UHFFFAOYSA-N
XLogP4.10
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R)-3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 45272170
1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 45268762
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 71805623
3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 90591134
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
CID 90591300
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140
[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 129373863
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methylpyrazin-2-yl)methanone
CID 98193036
(1S,5R)-3-pyridin-2-yloxy-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 66927555
(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
CID 90591450

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 25231360) is 3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(Nc1cncc(C(F)(F)F)c1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is GKYNHRLAVIHQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c21-20(22,23)13-8-14(12-24-11-13)25-19(27)26-15-6-7-16(26)10-18(9-15)30(28,29)17-4-2-1-3-5-17/h1-5,8,11-12,15-16,18H,6-7,9-10H2,(H,25,27).
What are the key properties of 3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 439.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 25231360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).