ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C22H18F3N5O2 — CID 3973185

IUPACethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C1)C(c1cccc(C(F)(F)F)c1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C22H18F3N5O2/c1-2-32-20(31)30-7-6-17-16(10-30)18(13-4-3-5-14(8-13)22(23,24)25)15(9-26)19(29)21(17,11-27)12-28/h3-6,8,16,18H,2,7,10,29H2,1H3
InChIKeyWATOUHJMGJOHBB-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.59
Rot. Bonds2

About ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 3973185) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID3973185
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Nameethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C1)C(c1cccc(C(F)(F)F)c1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C22H18F3N5O2/c1-2-32-20(31)30-7-6-17-16(10-30)18(13-4-3-5-14(8-13)22(23,24)25)15(9-26)19(29)21(17,11-27)12-28/h3-6,8,16,18H,2,7,10,29H2,1H3
InChIKeyWATOUHJMGJOHBB-UHFFFAOYSA-N
XLogP3.59
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 3973185) is ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC=C2C(C1)C(c1cccc(C(F)(F)F)c1)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is WATOUHJMGJOHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-2-32-20(31)30-7-6-17-16(10-30)18(13-4-3-5-14(8-13)22(23,24)25)15(9-26)19(29)21(17,11-27)12-28/h3-6,8,16,18H,2,7,10,29H2,1H3.
What are the key properties of ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 441.41 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5,5,7-tricyano-8-[3-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 3973185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).