2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)

C21H22F7N3O7 — CID 45488336

IUPAC2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nccc1C(OCC(=O)N1CCOCC1)c1ccc(F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN3O3.2C2HF3O2/c1-20-15(6-7-19-20)17(13-2-4-14(18)5-3-13)24-12-16(22)21-8-10-23-11-9-21;2*3-2(4,5)1(6)7/h2-7,17H,8-12H2,1H3;2*(H,6,7)
InChIKeyAWSRBQFXKLFYER-UHFFFAOYSA-N
MW561.41 g/mol
LogP2.79
Rot. Bonds5

About 2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)

2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 45488336) has the molecular formula C21H22F7N3O7 and a molecular weight of 561.41 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID45488336
Molecular FormulaC21H22F7N3O7
Molecular Weight561.41 g/mol
Exact Mass561.13
IUPAC Name2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nccc1C(OCC(=O)N1CCOCC1)c1ccc(F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN3O3.2C2HF3O2/c1-20-15(6-7-19-20)17(13-2-4-14(18)5-3-13)24-12-16(22)21-8-10-23-11-9-21;2*3-2(4,5)1(6)7/h2-7,17H,8-12H2,1H3;2*(H,6,7)
InChIKeyAWSRBQFXKLFYER-UHFFFAOYSA-N
XLogP2.79
TPSA131.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 45488336) is 2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid) is Cn1nccc1C(OCC(=O)N1CCOCC1)c1ccc(F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AWSRBQFXKLFYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3.2C2HF3O2/c1-20-15(6-7-19-20)17(13-2-4-14(18)5-3-13)24-12-16(22)21-8-10-23-11-9-21;2*3-2(4,5)1(6)7/h2-7,17H,8-12H2,1H3;2*(H,6,7).
What are the key properties of 2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)?
2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 45488336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).