3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol

C20H26F3N3O2S — CID 77412639

IUPAC3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol
SMILESCN(C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(O)C(F)(F)F)CC4)CC1
InChIInChI=1S/C20H26F3N3O2S/c1-26(2)12-4-6-13(7-5-12)28-18-17-16-11(9-15(27)20(21,22)23)3-8-14(16)29-19(17)25-10-24-18/h10-13,15,27H,3-9H2,1-2H3
InChIKeyWVSVQHMIURKMRL-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.29
Rot. Bonds5

About 3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol

3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 77412639) has the molecular formula C20H26F3N3O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID77412639
Molecular FormulaC20H26F3N3O2S
Molecular Weight429.51 g/mol
Exact Mass429.17
IUPAC Name3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol
SMILESCN(C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(O)C(F)(F)F)CC4)CC1
InChIInChI=1S/C20H26F3N3O2S/c1-26(2)12-4-6-13(7-5-12)28-18-17-16-11(9-15(27)20(21,22)23)3-8-14(16)29-19(17)25-10-24-18/h10-13,15,27H,3-9H2,1-2H3
InChIKeyWVSVQHMIURKMRL-UHFFFAOYSA-N
XLogP4.29
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol (CID 77412639) is 3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol is CN(C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(O)C(F)(F)F)CC4)CC1.
What is the InChIKey of 3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is WVSVQHMIURKMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O2S/c1-26(2)12-4-6-13(7-5-12)28-18-17-16-11(9-15(27)20(21,22)23)3-8-14(16)29-19(17)25-10-24-18/h10-13,15,27H,3-9H2,1-2H3.
What are the key properties of 3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol?
3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 429.51 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 77412639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).