2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde

C22H19F4N3O2 — CID 57411007

IUPAC2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde
SMILESCc1cccc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncc(C3CN(C=O)CCO3)c12
InChIInChI=1S/C22H19F4N3O2/c1-13-3-2-4-15-20(13)16(19-11-29(12-30)7-8-31-19)10-27-21(15)28-14-5-6-18(23)17(9-14)22(24,25)26/h2-6,9-10,12,19H,7-8,11H2,1H3,(H,27,28)
InChIKeyMKICKAIUVOIKGZ-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.97
Rot. Bonds4

About 2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde

2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde (PubChem CID 57411007) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde
PubChem CID57411007
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde
SMILESCc1cccc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncc(C3CN(C=O)CCO3)c12
InChIInChI=1S/C22H19F4N3O2/c1-13-3-2-4-15-20(13)16(19-11-29(12-30)7-8-31-19)10-27-21(15)28-14-5-6-18(23)17(9-14)22(24,25)26/h2-6,9-10,12,19H,7-8,11H2,1H3,(H,27,28)
InChIKeyMKICKAIUVOIKGZ-UHFFFAOYSA-N
XLogP4.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde (CID 57411007) is 2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde is Cc1cccc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncc(C3CN(C=O)CCO3)c12.
What is the InChIKey of 2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde?
The InChIKey is MKICKAIUVOIKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c1-13-3-2-4-15-20(13)16(19-11-29(12-30)7-8-31-19)10-27-21(15)28-14-5-6-18(23)17(9-14)22(24,25)26/h2-6,9-10,12,19H,7-8,11H2,1H3,(H,27,28).
What are the key properties of 2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde?
2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde has a molecular weight of 433.41 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde is sourced from PubChem (CID 57411007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).