morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H21F3N2O2 — CID 70974672

IUPACmorpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCOCC1)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)19-5-3-15(4-6-19)17-2-1-16-7-8-26(14-18(16)13-17)20(27)25-9-11-28-12-10-25/h1-6,13H,7-12,14H2
InChIKeyBZRAFLBXZRKXCK-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.18
Rot. Bonds1

About morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 70974672) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID70974672
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Namemorpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCOCC1)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)19-5-3-15(4-6-19)17-2-1-16-7-8-26(14-18(16)13-17)20(27)25-9-11-28-12-10-25/h1-6,13H,7-12,14H2
InChIKeyBZRAFLBXZRKXCK-UHFFFAOYSA-N
XLogP4.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 70974672) is morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(N1CCOCC1)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is BZRAFLBXZRKXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c22-21(23,24)19-5-3-15(4-6-19)17-2-1-16-7-8-26(14-18(16)13-17)20(27)25-9-11-28-12-10-25/h1-6,13H,7-12,14H2.
What are the key properties of morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 390.41 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 70974672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).