2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one

C22H22F7N5O2 — CID 46082070

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one
SMILESO=C(N1CCN(c2nccc(-c3ccc(N4CCOCC4)cc3)n2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H22F7N5O2/c23-20(24,21(25,26)22(27,28)29)18(35)33-7-9-34(10-8-33)19-30-6-5-17(31-19)15-1-3-16(4-2-15)32-11-13-36-14-12-32/h1-6H,7-14H2
InChIKeyTZTZDQZFDQSYLD-UHFFFAOYSA-N
MW521.44 g/mol
LogP3.46
Rot. Bonds5

About 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one (PubChem CID 46082070) has the molecular formula C22H22F7N5O2 and a molecular weight of 521.44 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one
PubChem CID46082070
Molecular FormulaC22H22F7N5O2
Molecular Weight521.44 g/mol
Exact Mass521.17
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one
SMILESO=C(N1CCN(c2nccc(-c3ccc(N4CCOCC4)cc3)n2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H22F7N5O2/c23-20(24,21(25,26)22(27,28)29)18(35)33-7-9-34(10-8-33)19-30-6-5-17(31-19)15-1-3-16(4-2-15)32-11-13-36-14-12-32/h1-6H,7-14H2
InChIKeyTZTZDQZFDQSYLD-UHFFFAOYSA-N
XLogP3.46
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one (CID 46082070) is 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one is O=C(N1CCN(c2nccc(-c3ccc(N4CCOCC4)cc3)n2)CC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one?
The InChIKey is TZTZDQZFDQSYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F7N5O2/c23-20(24,21(25,26)22(27,28)29)18(35)33-7-9-34(10-8-33)19-30-6-5-17(31-19)15-1-3-16(4-2-15)32-11-13-36-14-12-32/h1-6H,7-14H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one has a molecular weight of 521.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 46082070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).