6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine

C20H28F3N3O3S — CID 176549383

IUPAC6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)C1CC2CC(N)CC1N2CC1CCOCC1
InChIInChI=1S/C20H28F3N3O3S/c1-12-17(2-3-19(25-12)20(21,22)23)30(27,28)18-10-15-8-14(24)9-16(18)26(15)11-13-4-6-29-7-5-13/h2-3,13-16,18H,4-11,24H2,1H3
InChIKeyOSMXGXJNEFCXPC-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.54
Rot. Bonds4

About 6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine

6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 176549383) has the molecular formula C20H28F3N3O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID176549383
Molecular FormulaC20H28F3N3O3S
Molecular Weight447.52 g/mol
Exact Mass447.18
IUPAC Name6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)C1CC2CC(N)CC1N2CC1CCOCC1
InChIInChI=1S/C20H28F3N3O3S/c1-12-17(2-3-19(25-12)20(21,22)23)30(27,28)18-10-15-8-14(24)9-16(18)26(15)11-13-4-6-29-7-5-13/h2-3,13-16,18H,4-11,24H2,1H3
InChIKeyOSMXGXJNEFCXPC-UHFFFAOYSA-N
XLogP2.54
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175980902
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxolan-3-yl)piperazine
CID 170143862
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxetan-3-ylmethyl)piperazine
CID 170143940
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[(1S)-1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 169160879
1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
CID 170144124
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169161083
1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
CID 170144096
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[1-(oxolan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 176763216
3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
CID 172634872
2-hydroxy-N-[4-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]acetamide
CID 91366424
1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine
CID 170144144

Frequently Asked Questions

What is the IUPAC name of 6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine (CID 176549383) is 6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine is Cc1nc(C(F)(F)F)ccc1S(=O)(=O)C1CC2CC(N)CC1N2CC1CCOCC1.
What is the InChIKey of 6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is OSMXGXJNEFCXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O3S/c1-12-17(2-3-19(25-12)20(21,22)23)30(27,28)18-10-15-8-14(24)9-16(18)26(15)11-13-4-6-29-7-5-13/h2-3,13-16,18H,4-11,24H2,1H3.
What are the key properties of 6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine?
6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 447.52 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 176549383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).