(7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile

C22H21F3N5+ — CID 7708006

IUPAC(7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)[C@@H](c2ccccc2C(F)(F)F)[C@@H]2C[NH+](C(C)C)CC=C2C1(C#N)C#N
InChIInChI=1S/C22H20F3N5/c1-13(2)30-8-7-17-16(10-30)19(14-5-3-4-6-18(14)22(23,24)25)15(9-26)20(29)21(17,11-27)12-28/h3-7,13,15-16,19,29H,8,10H2,1-2H3/p+1/b29-20+/t15-,16-,19-/m1/s1
InChIKeyZDUFBENERBGDQS-NWAMTODLSA-O
MW412.44 g/mol
LogP2.85
Rot. Bonds2

About (7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile

(7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile (PubChem CID 7708006) has the molecular formula C22H21F3N5+ and a molecular weight of 412.44 g/mol. Its IUPAC name is (7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
PubChem CID7708006
Molecular FormulaC22H21F3N5+
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name(7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)[C@@H](c2ccccc2C(F)(F)F)[C@@H]2C[NH+](C(C)C)CC=C2C1(C#N)C#N
InChIInChI=1S/C22H20F3N5/c1-13(2)30-8-7-17-16(10-30)19(14-5-3-4-6-18(14)22(23,24)25)15(9-26)20(29)21(17,11-27)12-28/h3-7,13,15-16,19,29H,8,10H2,1-2H3/p+1/b29-20+/t15-,16-,19-/m1/s1
InChIKeyZDUFBENERBGDQS-NWAMTODLSA-O
XLogP2.85
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 7711966
(7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236410
(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
(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51665430
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7103465
(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307341
methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-6-imino-2-propan-2-yl-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7409161
(8R,8aR)-8-(3-hydroxyphenyl)-6-imino-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236174
(8R,8aR)-2-acetyl-6-imino-8-[2-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7103494
(8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile
CID 7236577
tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965408
methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307329

Frequently Asked Questions

What is the IUPAC name of (7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The IUPAC name of (7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile (CID 7708006) is (7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile.
What is the SMILES notation for (7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The canonical SMILES for (7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile is [H]/N=C1\[C@H](C#N)[C@@H](c2ccccc2C(F)(F)F)[C@@H]2C[NH+](C(C)C)CC=C2C1(C#N)C#N.
What is the InChIKey of (7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The InChIKey is ZDUFBENERBGDQS-NWAMTODLSA-O. The full InChI is InChI=1S/C22H20F3N5/c1-13(2)30-8-7-17-16(10-30)19(14-5-3-4-6-18(14)22(23,24)25)15(9-26)20(29)21(17,11-27)12-28/h3-7,13,15-16,19,29H,8,10H2,1-2H3/p+1/b29-20+/t15-,16-,19-/m1/s1.
What are the key properties of (7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
(7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile has a molecular weight of 412.44 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile is sourced from PubChem (CID 7708006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).