4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one

C19H19F4N3O — CID 133371959

IUPAC4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(c2c(F)c(F)nc(F)c2F)CC1
InChIInChI=1S/C19H19F4N3O/c20-15-17(16(21)19(23)24-18(15)22)26-11-9-25(10-12-26)14(27)8-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
InChIKeyICKWSEMKSQLFFR-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.31
Rot. Bonds5

About 4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one

4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one (PubChem CID 133371959) has the molecular formula C19H19F4N3O and a molecular weight of 381.37 g/mol. Its IUPAC name is 4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one
PubChem CID133371959
Molecular FormulaC19H19F4N3O
Molecular Weight381.37 g/mol
Exact Mass381.15
IUPAC Name4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(c2c(F)c(F)nc(F)c2F)CC1
InChIInChI=1S/C19H19F4N3O/c20-15-17(16(21)19(23)24-18(15)22)26-11-9-25(10-12-26)14(27)8-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
InChIKeyICKWSEMKSQLFFR-UHFFFAOYSA-N
XLogP3.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-phenylbutan-1-one
CID 133316261
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-4-phenylbutan-1-one
CID 133282678
(4-phenylmethoxyphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371349
1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 45284165
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119444704
4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 6468754
1-(4-hydroxyiminopiperidin-1-yl)-4-phenylbutan-1-one
CID 43119536

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one (CID 133371959) is 4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one is O=C(CCCc1ccccc1)N1CCN(c2c(F)c(F)nc(F)c2F)CC1.
What is the InChIKey of 4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one?
The InChIKey is ICKWSEMKSQLFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O/c20-15-17(16(21)19(23)24-18(15)22)26-11-9-25(10-12-26)14(27)8-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2.
What are the key properties of 4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one?
4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one has a molecular weight of 381.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 133371959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).