3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol

C20H27ClF3N3O3S — CID 167794307

IUPAC3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol
SMILESO=S(=O)(c1cnc(NCCC2CC(O)C2)c(Cl)c1)N1C2CCC1CC(CC(F)(F)F)C2
InChIInChI=1S/C20H27ClF3N3O3S/c21-18-9-17(11-26-19(18)25-4-3-12-7-16(28)8-12)31(29,30)27-14-1-2-15(27)6-13(5-14)10-20(22,23)24/h9,11-16,28H,1-8,10H2,(H,25,26)
InChIKeyOUXMBRCDEXFVAB-UHFFFAOYSA-N
MW481.97 g/mol
LogP4.19
Rot. Bonds7

About 3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol

3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol (PubChem CID 167794307) has the molecular formula C20H27ClF3N3O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol
PubChem CID167794307
Molecular FormulaC20H27ClF3N3O3S
Molecular Weight481.97 g/mol
Exact Mass481.14
IUPAC Name3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol
SMILESO=S(=O)(c1cnc(NCCC2CC(O)C2)c(Cl)c1)N1C2CCC1CC(CC(F)(F)F)C2
InChIInChI=1S/C20H27ClF3N3O3S/c21-18-9-17(11-26-19(18)25-4-3-12-7-16(28)8-12)31(29,30)27-14-1-2-15(27)6-13(5-14)10-20(22,23)24/h9,11-16,28H,1-8,10H2,(H,25,26)
InChIKeyOUXMBRCDEXFVAB-UHFFFAOYSA-N
XLogP4.19
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol?
The IUPAC name of 3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol (CID 167794307) is 3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol is O=S(=O)(c1cnc(NCCC2CC(O)C2)c(Cl)c1)N1C2CCC1CC(CC(F)(F)F)C2.
What is the InChIKey of 3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol?
The InChIKey is OUXMBRCDEXFVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF3N3O3S/c21-18-9-17(11-26-19(18)25-4-3-12-7-16(28)8-12)31(29,30)27-14-1-2-15(27)6-13(5-14)10-20(22,23)24/h9,11-16,28H,1-8,10H2,(H,25,26).
What are the key properties of 3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol?
3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol has a molecular weight of 481.97 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-[[3-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-pyridinyl]amino]ethyl]cyclobutan-1-ol is sourced from PubChem (CID 167794307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).