(2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol

C23H29F3N2O3S — CID 73051782

IUPAC(2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol
SMILESO[C@@H](C[C@H]1CCc2sc3nccc(OC4CCC(N5CCOCC5)CC4)c3c21)C(F)(F)F
InChIInChI=1S/C23H29F3N2O3S/c24-23(25,26)19(29)13-14-1-6-18-20(14)21-17(7-8-27-22(21)32-18)31-16-4-2-15(3-5-16)28-9-11-30-12-10-28/h7-8,14-16,19,29H,1-6,9-13H2/t14-,15?,16?,19+/m1/s1
InChIKeyIATHVEAFWRDLJN-XTUQQUOLSA-N
MW470.56 g/mol
LogP4.66
Rot. Bonds5

About (2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol (PubChem CID 73051782) has the molecular formula C23H29F3N2O3S and a molecular weight of 470.56 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol
PubChem CID73051782
Molecular FormulaC23H29F3N2O3S
Molecular Weight470.56 g/mol
Exact Mass470.19
IUPAC Name(2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol
SMILESO[C@@H](C[C@H]1CCc2sc3nccc(OC4CCC(N5CCOCC5)CC4)c3c21)C(F)(F)F
InChIInChI=1S/C23H29F3N2O3S/c24-23(25,26)19(29)13-14-1-6-18-20(14)21-17(7-8-27-22(21)32-18)31-16-4-2-15(3-5-16)28-9-11-30-12-10-28/h7-8,14-16,19,29H,1-6,9-13H2/t14-,15?,16?,19+/m1/s1
InChIKeyIATHVEAFWRDLJN-XTUQQUOLSA-N
XLogP4.66
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol (CID 73051782) is (2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol is O[C@@H](C[C@H]1CCc2sc3nccc(OC4CCC(N5CCOCC5)CC4)c3c21)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol?
The InChIKey is IATHVEAFWRDLJN-XTUQQUOLSA-N. The full InChI is InChI=1S/C23H29F3N2O3S/c24-23(25,26)19(29)13-14-1-6-18-20(14)21-17(7-8-27-22(21)32-18)31-16-4-2-15(3-5-16)28-9-11-30-12-10-28/h7-8,14-16,19,29H,1-6,9-13H2/t14-,15?,16?,19+/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol has a molecular weight of 470.56 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol is sourced from PubChem (CID 73051782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).