3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C16H19F3N2O3S — CID 90591134

IUPAC3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O3S/c1-25(23,24)14-8-12-6-7-13(9-14)21(12)15(22)20-11-4-2-10(3-5-11)16(17,18)19/h2-5,12-14H,6-9H2,1H3,(H,20,22)
InChIKeyJCUZKIGAAIQRPX-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.28
Rot. Bonds2

About 3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 90591134) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID90591134
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O3S/c1-25(23,24)14-8-12-6-7-13(9-14)21(12)15(22)20-11-4-2-10(3-5-11)16(17,18)19/h2-5,12-14H,6-9H2,1H3,(H,20,22)
InChIKeyJCUZKIGAAIQRPX-UHFFFAOYSA-N
XLogP3.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 129373863
(1S,5R)-3-pyridin-2-yloxy-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 66927555
3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 25231360
3-cyclohexylsulfonyl-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 71809353
N-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63764022
3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 25233799
(1S,5S)-3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 140556917
N-(4-acetylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63762447
2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 162585991
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
(2S)-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]morpholine-2,4-dicarboxamide
CID 97348704

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 90591134) is 3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is JCUZKIGAAIQRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c1-25(23,24)14-8-12-6-7-13(9-14)21(12)15(22)20-11-4-2-10(3-5-11)16(17,18)19/h2-5,12-14H,6-9H2,1H3,(H,20,22).
What are the key properties of 3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 376.40 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 90591134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).