(3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol

C23H20F3N3OS — CID 93140169

IUPAC(3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
SMILESO[C@@]1(C(F)(F)F)[C@H]2C[C@H](c3ccccc3)CCC2=NN1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H20F3N3OS/c24-23(25,26)22(30)18-13-17(15-7-3-1-4-8-15)11-12-19(18)28-29(22)21-27-20(14-31-21)16-9-5-2-6-10-16/h1-10,14,17-18,30H,11-13H2/t17-,18+,22-/m1/s1
InChIKeyYEJCZMYYHNDOTN-KGVIQGDOSA-N
MW443.49 g/mol
LogP5.82
Rot. Bonds3

About (3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol

(3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol (PubChem CID 93140169) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is (3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol.

Molecular Properties

Compound Name(3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
PubChem CID93140169
Molecular FormulaC23H20F3N3OS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name(3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
SMILESO[C@@]1(C(F)(F)F)[C@H]2C[C@H](c3ccccc3)CCC2=NN1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H20F3N3OS/c24-23(25,26)22(30)18-13-17(15-7-3-1-4-8-15)11-12-19(18)28-29(22)21-27-20(14-31-21)16-9-5-2-6-10-16/h1-10,14,17-18,30H,11-13H2/t17-,18+,22-/m1/s1
InChIKeyYEJCZMYYHNDOTN-KGVIQGDOSA-N
XLogP5.82
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
The IUPAC name of (3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol (CID 93140169) is (3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol.
What is the SMILES notation for (3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
The canonical SMILES for (3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol is O[C@@]1(C(F)(F)F)[C@H]2C[C@H](c3ccccc3)CCC2=NN1c1nc(-c2ccccc2)cs1.
What is the InChIKey of (3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
The InChIKey is YEJCZMYYHNDOTN-KGVIQGDOSA-N. The full InChI is InChI=1S/C23H20F3N3OS/c24-23(25,26)22(30)18-13-17(15-7-3-1-4-8-15)11-12-19(18)28-29(22)21-27-20(14-31-21)16-9-5-2-6-10-16/h1-10,14,17-18,30H,11-13H2/t17-,18+,22-/m1/s1.
What are the key properties of (3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
(3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol has a molecular weight of 443.49 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol is sourced from PubChem (CID 93140169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).