4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine

C23H23F3N2OS — CID 68994616

IUPAC4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
SMILESCN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3scc(C(F)(F)F)c3c2)C1
InChIInChI=1S/C23H23F3N2OS/c1-27-12-16-10-17(28-6-8-29-9-7-28)3-4-18(16)20(13-27)15-2-5-22-19(11-15)21(14-30-22)23(24,25)26/h2-5,10-11,14,20H,6-9,12-13H2,1H3
InChIKeyXMYWLCXNKLAPKU-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.33
Rot. Bonds2

About 4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine

4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine (PubChem CID 68994616) has the molecular formula C23H23F3N2OS and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine.

Molecular Properties

Compound Name4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
PubChem CID68994616
Molecular FormulaC23H23F3N2OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
SMILESCN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3scc(C(F)(F)F)c3c2)C1
InChIInChI=1S/C23H23F3N2OS/c1-27-12-16-10-17(28-6-8-29-9-7-28)3-4-18(16)20(13-27)15-2-5-22-19(11-15)21(14-30-22)23(24,25)26/h2-5,10-11,14,20H,6-9,12-13H2,1H3
InChIKeyXMYWLCXNKLAPKU-UHFFFAOYSA-N
XLogP5.33
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The IUPAC name of 4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine (CID 68994616) is 4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine.
What is the SMILES notation for 4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The canonical SMILES for 4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine is CN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3scc(C(F)(F)F)c3c2)C1.
What is the InChIKey of 4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The InChIKey is XMYWLCXNKLAPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2OS/c1-27-12-16-10-17(28-6-8-29-9-7-28)3-4-18(16)20(13-27)15-2-5-22-19(11-15)21(14-30-22)23(24,25)26/h2-5,10-11,14,20H,6-9,12-13H2,1H3.
What are the key properties of 4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine has a molecular weight of 432.51 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine is sourced from PubChem (CID 68994616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).