(5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one

C22H23F3N2O — CID 67990340

IUPAC(5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILESCn1nc2c(c1-c1ccccc1)CC[C@H]1C(C)(C)C(=O)C(C(F)(F)F)=C[C@]21C
InChIInChI=1S/C22H23F3N2O/c1-20(2)16-11-10-14-17(13-8-6-5-7-9-13)27(4)26-18(14)21(16,3)12-15(19(20)28)22(23,24)25/h5-9,12,16H,10-11H2,1-4H3/t16-,21-/m0/s1
InChIKeyDMERKGCNKFRKLL-KKSFZXQISA-N
MW388.43 g/mol
LogP5.00
Rot. Bonds1

About (5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 67990340) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is (5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID67990340
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILESCn1nc2c(c1-c1ccccc1)CC[C@H]1C(C)(C)C(=O)C(C(F)(F)F)=C[C@]21C
InChIInChI=1S/C22H23F3N2O/c1-20(2)16-11-10-14-17(13-8-6-5-7-9-13)27(4)26-18(14)21(16,3)12-15(19(20)28)22(23,24)25/h5-9,12,16H,10-11H2,1-4H3/t16-,21-/m0/s1
InChIKeyDMERKGCNKFRKLL-KKSFZXQISA-N
XLogP5.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one (CID 67990340) is (5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one is Cn1nc2c(c1-c1ccccc1)CC[C@H]1C(C)(C)C(=O)C(C(F)(F)F)=C[C@]21C.
What is the InChIKey of (5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is DMERKGCNKFRKLL-KKSFZXQISA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-20(2)16-11-10-14-17(13-8-6-5-7-9-13)27(4)26-18(14)21(16,3)12-15(19(20)28)22(23,24)25/h5-9,12,16H,10-11H2,1-4H3/t16-,21-/m0/s1.
What are the key properties of (5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 388.43 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-2,6,6,9a-tetramethyl-3-phenyl-8-(trifluoromethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 67990340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).