(5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C21H21F3N2O — CID 67990329

IUPAC(5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)C(C(F)(F)F)=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C21H21F3N2O/c1-12-15-10-9-14-17(13-7-5-4-6-8-13)26(3)25-19(14)20(15,2)11-16(18(12)27)21(22,23)24/h4-8,11-12,15H,9-10H2,1-3H3/t12-,15-,20-/m0/s1
InChIKeyJWXAAANSIOXOFQ-LCMPSIMXSA-N
MW374.41 g/mol
LogP4.61
Rot. Bonds1

About (5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 67990329) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is (5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID67990329
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name(5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)C(C(F)(F)F)=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C21H21F3N2O/c1-12-15-10-9-14-17(13-7-5-4-6-8-13)26(3)25-19(14)20(15,2)11-16(18(12)27)21(22,23)24/h4-8,11-12,15H,9-10H2,1-3H3/t12-,15-,20-/m0/s1
InChIKeyJWXAAANSIOXOFQ-LCMPSIMXSA-N
XLogP4.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 67990329) is (5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is C[C@@H]1C(=O)C(C(F)(F)F)=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is JWXAAANSIOXOFQ-LCMPSIMXSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-12-15-10-9-14-17(13-7-5-4-6-8-13)26(3)25-19(14)20(15,2)11-16(18(12)27)21(22,23)24/h4-8,11-12,15H,9-10H2,1-3H3/t12-,15-,20-/m0/s1.
What are the key properties of (5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 374.41 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2,6,9a-trimethyl-3-phenyl-8-(trifluoromethyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 67990329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).