2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde

C22H19F3N4O2 — CID 71711918

IUPAC2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde
SMILESNc1ncc(-c2ccc(C3CN(C=O)CCO3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)17-7-5-16(6-8-17)20-21(26)27-11-18(28-20)14-1-3-15(4-2-14)19-12-29(13-30)9-10-31-19/h1-8,11,13,19H,9-10,12H2,(H2,26,27)
InChIKeyIOGDWVRVSYFRPL-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.94
Rot. Bonds4

About 2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde

2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde (PubChem CID 71711918) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde
PubChem CID71711918
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde
SMILESNc1ncc(-c2ccc(C3CN(C=O)CCO3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)17-7-5-16(6-8-17)20-21(26)27-11-18(28-20)14-1-3-15(4-2-14)19-12-29(13-30)9-10-31-19/h1-8,11,13,19H,9-10,12H2,(H2,26,27)
InChIKeyIOGDWVRVSYFRPL-UHFFFAOYSA-N
XLogP3.94
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde (CID 71711918) is 2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde is Nc1ncc(-c2ccc(C3CN(C=O)CCO3)cc2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde?
The InChIKey is IOGDWVRVSYFRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c23-22(24,25)17-7-5-16(6-8-17)20-21(26)27-11-18(28-20)14-1-3-15(4-2-14)19-12-29(13-30)9-10-31-19/h1-8,11,13,19H,9-10,12H2,(H2,26,27).
What are the key properties of 2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde?
2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde has a molecular weight of 428.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 71711918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).