[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone

C20H25F3N2O3 — CID 126355980

IUPAC[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(O)cc3)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C20H25F3N2O3/c1-4-18(2,3)13-7-10-16-15(11-13)19(28,20(21,22)23)25(24-16)17(27)12-5-8-14(26)9-6-12/h5-6,8-9,13,15,26,28H,4,7,10-11H2,1-3H3/t13-,15+,19-/m1/s1
InChIKeyRHJVAHTXHJXJQI-FRIZHTMISA-N
MW398.43 g/mol
LogP4.31
Rot. Bonds3

About [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone

[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone (PubChem CID 126355980) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone
PubChem CID126355980
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(O)cc3)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C20H25F3N2O3/c1-4-18(2,3)13-7-10-16-15(11-13)19(28,20(21,22)23)25(24-16)17(27)12-5-8-14(26)9-6-12/h5-6,8-9,13,15,26,28H,4,7,10-11H2,1-3H3/t13-,15+,19-/m1/s1
InChIKeyRHJVAHTXHJXJQI-FRIZHTMISA-N
XLogP4.31
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone (CID 126355980) is [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone is CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(O)cc3)[C@](O)(C(F)(F)F)[C@H]2C1.
What is the InChIKey of [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is RHJVAHTXHJXJQI-FRIZHTMISA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-4-18(2,3)13-7-10-16-15(11-13)19(28,20(21,22)23)25(24-16)17(27)12-5-8-14(26)9-6-12/h5-6,8-9,13,15,26,28H,4,7,10-11H2,1-3H3/t13-,15+,19-/m1/s1.
What are the key properties of [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone?
[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 398.43 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 126355980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).