(8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C21H16F3N5O — CID 7103494

IUPAC(8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C(C)=O)C[C@@H]2[C@H](c2ccccc2C(F)(F)F)C1(C#N)C#N
InChIInChI=1S/C21H16F3N5O/c1-12(30)29-7-6-13-15(8-25)19(28)20(10-26,11-27)18(16(13)9-29)14-4-2-3-5-17(14)21(22,23)24/h2-6,15-16,18,28H,7,9H2,1H3/b28-19+/t15?,16-,18-/m0/s1
InChIKeySPSFBKFEGOFPDU-BQHSIJRZSA-N
MW411.39 g/mol
LogP3.40
Rot. Bonds1

About (8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

(8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 7103494) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is (8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID7103494
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name(8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C(C)=O)C[C@@H]2[C@H](c2ccccc2C(F)(F)F)C1(C#N)C#N
InChIInChI=1S/C21H16F3N5O/c1-12(30)29-7-6-13-15(8-25)19(28)20(10-26,11-27)18(16(13)9-29)14-4-2-3-5-17(14)21(22,23)24/h2-6,15-16,18,28H,7,9H2,1H3/b28-19+/t15?,16-,18-/m0/s1
InChIKeySPSFBKFEGOFPDU-BQHSIJRZSA-N
XLogP3.40
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 6964977
(8S,8aR)-6-imino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898450
tert-butyl (8S,8aR)-5,7,7-tricyano-6-imino-8-[4-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 40730165
8-(2-chlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78428225
(8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7237530
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
(8R,8aR)-8-(2,3-dichlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336515
(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336528
ethyl (8R,8aS)-5,7,7-tricyano-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965373
[4-[(5R,8S,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenyl] acetate
CID 11878431
(5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11861626
methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307226

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 7103494) is (8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCN(C(C)=O)C[C@@H]2[C@H](c2ccccc2C(F)(F)F)C1(C#N)C#N.
What is the InChIKey of (8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is SPSFBKFEGOFPDU-BQHSIJRZSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-12(30)29-7-6-13-15(8-25)19(28)20(10-26,11-27)18(16(13)9-29)14-4-2-3-5-17(14)21(22,23)24/h2-6,15-16,18,28H,7,9H2,1H3/b28-19+/t15?,16-,18-/m0/s1.
What are the key properties of (8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 411.39 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 7103494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).