1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone

C25H35F3N2O3 — CID 126358709

About 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone

1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone (PubChem CID 126358709) has the molecular formula C25H35F3N2O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone
• PubChem CID: 126358709
• Molecular Formula: C25H35F3N2O3
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.26
• IUPAC Name: 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone
• SMILES: CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(C(C)(C)C)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1
• InChI: InChI=1S/C25H35F3N2O3/c1-7-23(5,6)17-10-13-20-19(14-17)24(32,25(26,27)28)30(29-20)21(31)15-33-18-11-8-16(9-12-18)22(2,3)4/h8-9,11-12,17,19,32H,7,10,13-15H2,1-6H3/t17-,19-,24-/m1/s1
• InChIKey: GMMGLDCWANPOHQ-ROMRWMGNSA-N
• XLogP: 5.66
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone?

The IUPAC name of 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone (CID 126358709) is 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone.

What is the SMILES notation for 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone?

The canonical SMILES for 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone is CCC(C)(C)[C@@H]1CCC2=NN(C(=O)COc3ccc(C(C)(C)C)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1.

What is the InChIKey of 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone?

The InChIKey is GMMGLDCWANPOHQ-ROMRWMGNSA-N. The full InChI is InChI=1S/C25H35F3N2O3/c1-7-23(5,6)17-10-13-20-19(14-17)24(32,25(26,27)28)30(29-20)21(31)15-33-18-11-8-16(9-12-18)22(2,3)4/h8-9,11-12,17,19,32H,7,10,13-15H2,1-6H3/t17-,19-,24-/m1/s1.

What are the key properties of 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone?

1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone has a molecular weight of 468.56 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone is sourced from PubChem (CID 126358709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).