3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one

C18H22F3N3O3 — CID 110422672

IUPAC3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCOCC1)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H22F3N3O3/c19-14-2-1-13(16(20)17(14)21)18(26)24-7-5-23(6-8-24)15(25)3-4-22-9-11-27-12-10-22/h1-2H,3-12H2
InChIKeyMGTPOXRFYXDJDX-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.11
Rot. Bonds4

About 3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one

3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 110422672) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is 3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one
PubChem CID110422672
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCOCC1)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H22F3N3O3/c19-14-2-1-13(16(20)17(14)21)18(26)24-7-5-23(6-8-24)15(25)3-4-22-9-11-27-12-10-22/h1-2H,3-12H2
InChIKeyMGTPOXRFYXDJDX-UHFFFAOYSA-N
XLogP1.11
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113073702
methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate
CID 110817877
1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110797204
3-morpholin-4-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 110603551
3-morpholin-4-yl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 71318447
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110603511
2-(4-methylphenyl)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 110365762
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110422667
3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78896045
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone
CID 110803209

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one (CID 110422672) is 3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCOCC1)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is MGTPOXRFYXDJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c19-14-2-1-13(16(20)17(14)21)18(26)24-7-5-23(6-8-24)15(25)3-4-22-9-11-27-12-10-22/h1-2H,3-12H2.
What are the key properties of 3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one?
3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 385.39 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110422672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).