(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C22H20F3N3O — CID 153379840

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3CC(F)(F)F)CC[C@H]12
InChIInChI=1S/C22H20F3N3O/c1-13-17-9-8-16-18(14-6-4-3-5-7-14)27-28(12-22(23,24)25)20(16)21(17,2)10-15(11-26)19(13)29/h3-7,10,13,17H,8-9,12H2,1-2H3/t13-,17-,21-/m1/s1
InChIKeyOPIBCEGQGASMAG-QKAVXHIFSA-N
MW399.42 g/mol
LogP4.60
Rot. Bonds2

About (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153379840) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153379840
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3CC(F)(F)F)CC[C@H]12
InChIInChI=1S/C22H20F3N3O/c1-13-17-9-8-16-18(14-6-4-3-5-7-14)27-28(12-22(23,24)25)20(16)21(17,2)10-15(11-26)19(13)29/h3-7,10,13,17H,8-9,12H2,1-2H3/t13-,17-,21-/m1/s1
InChIKeyOPIBCEGQGASMAG-QKAVXHIFSA-N
XLogP4.60
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153379840) is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3CC(F)(F)F)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is OPIBCEGQGASMAG-QKAVXHIFSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-13-17-9-8-16-18(14-6-4-3-5-7-14)27-28(12-22(23,24)25)20(16)21(17,2)10-15(11-26)19(13)29/h3-7,10,13,17H,8-9,12H2,1-2H3/t13-,17-,21-/m1/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 399.42 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153379840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).