1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H20F3N3O3 — CID 134122192

IUPAC1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)C(CC#N)N(C(=O)Nc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C21H20F3N3O3/c1-29-18-10-13-7-9-27(17(6-8-25)16(13)12-19(18)30-2)20(28)26-15-5-3-4-14(11-15)21(22,23)24/h3-5,10-12,17H,6-7,9H2,1-2H3,(H,26,28)
InChIKeyRLLMMOWLLPLHQU-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.77
Rot. Bonds4

About 1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 134122192) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID134122192
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)C(CC#N)N(C(=O)Nc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C21H20F3N3O3/c1-29-18-10-13-7-9-27(17(6-8-25)16(13)12-19(18)30-2)20(28)26-15-5-3-4-14(11-15)21(22,23)24/h3-5,10-12,17H,6-7,9H2,1-2H3,(H,26,28)
InChIKeyRLLMMOWLLPLHQU-UHFFFAOYSA-N
XLogP4.77
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 134122192) is 1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)C(CC#N)N(C(=O)Nc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RLLMMOWLLPLHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-29-18-10-13-7-9-27(17(6-8-25)16(13)12-19(18)30-2)20(28)26-15-5-3-4-14(11-15)21(22,23)24/h3-5,10-12,17H,6-7,9H2,1-2H3,(H,26,28).
What are the key properties of 1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 134122192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).