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

C17H19F3N2O4 — CID 39368903

IUPAC1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2N=C3CCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O4/c1-25-11-6-8-12(9-7-11)26-10-15(23)22-16(24,17(18,19)20)13-4-2-3-5-14(13)21-22/h6-9,13,24H,2-5,10H2,1H3/t13-,16-/m1/s1
InChIKeySOIAXOUTRDUZBI-CZUORRHYSA-N
MW372.34 g/mol
LogP2.71
Rot. Bonds4

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

1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 39368903) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID39368903
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2N=C3CCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O4/c1-25-11-6-8-12(9-7-11)26-10-15(23)22-16(24,17(18,19)20)13-4-2-3-5-14(13)21-22/h6-9,13,24H,2-5,10H2,1H3/t13-,16-/m1/s1
InChIKeySOIAXOUTRDUZBI-CZUORRHYSA-N
XLogP2.71
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone (CID 39368903) is 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2N=C3CCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1.
What is the InChIKey of 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is SOIAXOUTRDUZBI-CZUORRHYSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-25-11-6-8-12(9-7-11)26-10-15(23)22-16(24,17(18,19)20)13-4-2-3-5-14(13)21-22/h6-9,13,24H,2-5,10H2,1H3/t13-,16-/m1/s1.
What are the key properties of 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone?
1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 372.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 39368903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).