6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane

C19H24F3N3O3S — CID 168996150

IUPAC6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(N1CC3(COC3)C1)C2
InChIInChI=1S/C19H24F3N3O3S/c1-12-16(4-5-17(23-12)19(20,21)22)29(26,27)25-13-2-3-14(25)7-15(6-13)24-8-18(9-24)10-28-11-18/h4-5,13-15H,2-3,6-11H2,1H3/t13-,14+,15?
InChIKeyBDWSUFSNDAGNFU-YIONKMFJSA-N
MW431.48 g/mol
LogP2.43
Rot. Bonds3

About 6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane

6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 168996150) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID168996150
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(N1CC3(COC3)C1)C2
InChIInChI=1S/C19H24F3N3O3S/c1-12-16(4-5-17(23-12)19(20,21)22)29(26,27)25-13-2-3-14(25)7-15(6-13)24-8-18(9-24)10-28-11-18/h4-5,13-15H,2-3,6-11H2,1H3/t13-,14+,15?
InChIKeyBDWSUFSNDAGNFU-YIONKMFJSA-N
XLogP2.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 168996150) is 6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane is Cc1nc(C(F)(F)F)ccc1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(N1CC3(COC3)C1)C2.
What is the InChIKey of 6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is BDWSUFSNDAGNFU-YIONKMFJSA-N. The full InChI is InChI=1S/C19H24F3N3O3S/c1-12-16(4-5-17(23-12)19(20,21)22)29(26,27)25-13-2-3-14(25)7-15(6-13)24-8-18(9-24)10-28-11-18/h4-5,13-15H,2-3,6-11H2,1H3/t13-,14+,15?.
What are the key properties of 6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 431.48 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R)-8-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 168996150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).