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

C21H27F3N2O2 — CID 126356745

IUPAC[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methylphenyl)methanone
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(C)cc3)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C21H27F3N2O2/c1-5-19(3,4)15-10-11-17-16(12-15)20(28,21(22,23)24)26(25-17)18(27)14-8-6-13(2)7-9-14/h6-9,15-16,28H,5,10-12H2,1-4H3/t15-,16+,20-/m1/s1
InChIKeyVILRGOBYSMPHBN-GQIGUUNPSA-N
MW396.45 g/mol
LogP4.91
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-methylphenyl)methanone

[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methylphenyl)methanone (PubChem CID 126356745) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 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-methylphenyl)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-methylphenyl)methanone
PubChem CID126356745
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methylphenyl)methanone
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(C)cc3)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C21H27F3N2O2/c1-5-19(3,4)15-10-11-17-16(12-15)20(28,21(22,23)24)26(25-17)18(27)14-8-6-13(2)7-9-14/h6-9,15-16,28H,5,10-12H2,1-4H3/t15-,16+,20-/m1/s1
InChIKeyVILRGOBYSMPHBN-GQIGUUNPSA-N
XLogP4.91
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methylphenyl)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-methylphenyl)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-methylphenyl)methanone (CID 126356745) is [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methylphenyl)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-methylphenyl)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-methylphenyl)methanone is CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(C)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-methylphenyl)methanone?
The InChIKey is VILRGOBYSMPHBN-GQIGUUNPSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-5-19(3,4)15-10-11-17-16(12-15)20(28,21(22,23)24)26(25-17)18(27)14-8-6-13(2)7-9-14/h6-9,15-16,28H,5,10-12H2,1-4H3/t15-,16+,20-/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-methylphenyl)methanone?
[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 396.45 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylphenyl)methanone is sourced from PubChem (CID 126356745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).