methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H21F3N2O3 — CID 71807096

IUPACmethyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H21F3N2O3/c1-29-20(28)26-11-10-15-5-8-18(12-16(15)13-26)25-19(27)9-4-14-2-6-17(7-3-14)21(22,23)24/h2-3,5-8,12H,4,9-11,13H2,1H3,(H,25,27)
InChIKeyPXDQCJHDCHCQFS-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.40
Rot. Bonds4

About methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71807096) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71807096
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Namemethyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H21F3N2O3/c1-29-20(28)26-11-10-15-5-8-18(12-16(15)13-26)25-19(27)9-4-14-2-6-17(7-3-14)21(22,23)24/h2-3,5-8,12H,4,9-11,13H2,1H3,(H,25,27)
InChIKeyPXDQCJHDCHCQFS-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71807096) is methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PXDQCJHDCHCQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-29-20(28)26-11-10-15-5-8-18(12-16(15)13-26)25-19(27)9-4-14-2-6-17(7-3-14)21(22,23)24/h2-3,5-8,12H,4,9-11,13H2,1H3,(H,25,27).
What are the key properties of methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[4-(trifluoromethyl)phenyl]propanoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71807096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).