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

C22H29F3N2O3 — CID 126352630

IUPAC1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc(OC)cc3)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C22H29F3N2O3/c1-5-20(2,3)15-8-11-18-17(13-15)21(29,22(23,24)25)27(26-18)19(28)12-14-6-9-16(30-4)10-7-14/h6-7,9-10,15,17,29H,5,8,11-13H2,1-4H3/t15-,17+,21-/m1/s1
InChIKeyPKZLVDLTLSUQPY-LDBYXDLTSA-N
MW426.48 g/mol
LogP4.54
Rot. Bonds5

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

1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 126352630) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID126352630
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc(OC)cc3)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C22H29F3N2O3/c1-5-20(2,3)15-8-11-18-17(13-15)21(29,22(23,24)25)27(26-18)19(28)12-14-6-9-16(30-4)10-7-14/h6-7,9-10,15,17,29H,5,8,11-13H2,1-4H3/t15-,17+,21-/m1/s1
InChIKeyPKZLVDLTLSUQPY-LDBYXDLTSA-N
XLogP4.54
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 126347229
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
1-[(3R,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 126100000
1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 126100003
1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
CID 126366364
tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
CID 126366961
[(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
[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methylphenyl)methanone
CID 126356745
[(3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 126358179
[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone
CID 126366572
1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone
CID 126187344
1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 39368903

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone (CID 126352630) is 1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone is CCC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc(OC)cc3)[C@](O)(C(F)(F)F)[C@H]2C1.
What is the InChIKey of 1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is PKZLVDLTLSUQPY-LDBYXDLTSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c1-5-20(2,3)15-8-11-18-17(13-15)21(29,22(23,24)25)27(26-18)19(28)12-14-6-9-16(30-4)10-7-14/h6-7,9-10,15,17,29H,5,8,11-13H2,1-4H3/t15-,17+,21-/m1/s1.
What are the key properties of 1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone?
1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 426.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 126352630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).