(4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione

C20H22F3NO2 — CID 135187979

IUPAC(4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione
SMILESCCN1CC[C@@H]2C(C)(C)C(=O)C(C(F)(F)F)=C[C@@]2(c2ccccc2)C1=O
InChIInChI=1S/C20H22F3NO2/c1-4-24-11-10-15-18(2,3)16(25)14(20(21,22)23)12-19(15,17(24)26)13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3/t15-,19+/m1/s1
InChIKeyAFRZHCMSFRIOHB-BEFAXECRSA-N
MW365.40 g/mol
LogP3.89
Rot. Bonds2

About (4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione

(4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione (PubChem CID 135187979) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is (4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione.

Molecular Properties

Compound Name(4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione
PubChem CID135187979
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name(4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione
SMILESCCN1CC[C@@H]2C(C)(C)C(=O)C(C(F)(F)F)=C[C@@]2(c2ccccc2)C1=O
InChIInChI=1S/C20H22F3NO2/c1-4-24-11-10-15-18(2,3)16(25)14(20(21,22)23)12-19(15,17(24)26)13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3/t15-,19+/m1/s1
InChIKeyAFRZHCMSFRIOHB-BEFAXECRSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione?
The IUPAC name of (4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione (CID 135187979) is (4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione.
What is the SMILES notation for (4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione?
The canonical SMILES for (4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione is CCN1CC[C@@H]2C(C)(C)C(=O)C(C(F)(F)F)=C[C@@]2(c2ccccc2)C1=O.
What is the InChIKey of (4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione?
The InChIKey is AFRZHCMSFRIOHB-BEFAXECRSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-4-24-11-10-15-18(2,3)16(25)14(20(21,22)23)12-19(15,17(24)26)13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of (4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione?
(4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione has a molecular weight of 365.40 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-ethyl-5,5-dimethyl-8a-phenyl-7-(trifluoromethyl)-4,4a-dihydro-3H-isoquinoline-1,6-dione is sourced from PubChem (CID 135187979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).