(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

C22H20F3N5 — CID 51665430

IUPAC(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCC(C)N1CC=C2[C@@H](C1)[C@H](c1ccccc1C(F)(F)F)C(C#N)=C(N)C2(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/h3-7,13,16,19H,8,10,29H2,1-2H3/t16-,19-/m1/s1
InChIKeyAPYTWXMHKZUJOM-VQIMIIECSA-N
MW411.43 g/mol
LogP3.84
Rot. Bonds2

About (8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (PubChem CID 51665430) has the molecular formula C22H20F3N5 and a molecular weight of 411.43 g/mol. Its IUPAC name is (8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
PubChem CID51665430
Molecular FormulaC22H20F3N5
Molecular Weight411.43 g/mol
Exact Mass411.17
IUPAC Name(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCC(C)N1CC=C2[C@@H](C1)[C@H](c1ccccc1C(F)(F)F)C(C#N)=C(N)C2(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/h3-7,13,16,19H,8,10,29H2,1-2H3/t16-,19-/m1/s1
InChIKeyAPYTWXMHKZUJOM-VQIMIIECSA-N
XLogP3.84
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 3156163
(8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile
CID 1222659
(8R,8aS)-6-amino-2-methyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 1261726
(8R,8aS)-6-amino-2-ethyl-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51673506
(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51667347
(8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51691471
(4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 845750
6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 4188971
ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005829
methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1008929
(8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1040410
ethyl (8R,8aS)-6-amino-5,5,7-tricyano-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005822

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (CID 51665430) is (8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is CC(C)N1CC=C2[C@@H](C1)[C@H](c1ccccc1C(F)(F)F)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of (8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The InChIKey is APYTWXMHKZUJOM-VQIMIIECSA-N. 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/h3-7,13,16,19H,8,10,29H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile has a molecular weight of 411.43 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is sourced from PubChem (CID 51665430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).