(8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile

C22H20F3N5 — CID 99641364

IUPAC(8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile
SMILESCCCN1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@@H](c3ccccc3C#N)[C@@H]2C1
InChIInChI=1S/C22H20F3N5/c1-2-8-30-9-7-16-17(11-30)18(15-6-4-3-5-14(15)10-26)21(12-27,13-28)20(19(16)29)22(23,24)25/h3-7,17-18H,2,8-9,11,29H2,1H3/t17-,18+/m1/s1
InChIKeyUWBIQIDZAVDLNN-MSOLQXFVSA-N
MW411.43 g/mol
LogP3.73
Rot. Bonds3

About (8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile

(8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile (PubChem CID 99641364) has the molecular formula C22H20F3N5 and a molecular weight of 411.43 g/mol. Its IUPAC name is (8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile
PubChem CID99641364
Molecular FormulaC22H20F3N5
Molecular Weight411.43 g/mol
Exact Mass411.17
IUPAC Name(8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile
SMILESCCCN1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@@H](c3ccccc3C#N)[C@@H]2C1
InChIInChI=1S/C22H20F3N5/c1-2-8-30-9-7-16-17(11-30)18(15-6-4-3-5-14(15)10-26)21(12-27,13-28)20(19(16)29)22(23,24)25/h3-7,17-18H,2,8-9,11,29H2,1H3/t17-,18+/m1/s1
InChIKeyUWBIQIDZAVDLNN-MSOLQXFVSA-N
XLogP3.73
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile?
The IUPAC name of (8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile (CID 99641364) is (8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile.
What is the SMILES notation for (8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile?
The canonical SMILES for (8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile is CCCN1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@@H](c3ccccc3C#N)[C@@H]2C1.
What is the InChIKey of (8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile?
The InChIKey is UWBIQIDZAVDLNN-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H20F3N5/c1-2-8-30-9-7-16-17(11-30)18(15-6-4-3-5-14(15)10-26)21(12-27,13-28)20(19(16)29)22(23,24)25/h3-7,17-18H,2,8-9,11,29H2,1H3/t17-,18+/m1/s1.
What are the key properties of (8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile?
(8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile has a molecular weight of 411.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-5-amino-8-(2-cyanophenyl)-2-propyl-6-(trifluoromethyl)-1,3,8,8a-tetrahydroisoquinoline-7,7-dicarbonitrile is sourced from PubChem (CID 99641364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).