[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone

C22H18F4N4O2 — CID 90313736

IUPAC[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
SMILESNc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCOCC3)cc2F)cn1
InChIInChI=1S/C22H18F4N4O2/c23-18-9-13(1-3-16(18)19-11-29-20(27)12-28-19)15-4-2-14(22(24,25)26)10-17(15)21(31)30-5-7-32-8-6-30/h1-4,9-12H,5-8H2,(H2,27,29)
InChIKeyVTXPGBPSIWIZCT-UHFFFAOYSA-N
MW446.40 g/mol
LogP4.02
Rot. Bonds3

About [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone

[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone (PubChem CID 90313736) has the molecular formula C22H18F4N4O2 and a molecular weight of 446.40 g/mol. Its IUPAC name is [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
PubChem CID90313736
Molecular FormulaC22H18F4N4O2
Molecular Weight446.40 g/mol
Exact Mass446.14
IUPAC Name[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
SMILESNc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCOCC3)cc2F)cn1
InChIInChI=1S/C22H18F4N4O2/c23-18-9-13(1-3-16(18)19-11-29-20(27)12-28-19)15-4-2-14(22(24,25)26)10-17(15)21(31)30-5-7-32-8-6-30/h1-4,9-12H,5-8H2,(H2,27,29)
InChIKeyVTXPGBPSIWIZCT-UHFFFAOYSA-N
XLogP4.02
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone (CID 90313736) is [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone is Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCOCC3)cc2F)cn1.
What is the InChIKey of [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is VTXPGBPSIWIZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O2/c23-18-9-13(1-3-16(18)19-11-29-20(27)12-28-19)15-4-2-14(22(24,25)26)10-17(15)21(31)30-5-7-32-8-6-30/h1-4,9-12H,5-8H2,(H2,27,29).
What are the key properties of [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone?
[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 446.40 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 90313736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).