(3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone

C17H14F5N3O — CID 133371548

IUPAC(3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3c(F)c(F)nc(F)c3F)CC2)cc1F
InChIInChI=1S/C17H14F5N3O/c1-9-2-3-10(8-11(9)18)17(26)25-6-4-24(5-7-25)14-12(19)15(21)23-16(22)13(14)20/h2-3,8H,4-7H2,1H3
InChIKeyUSBZSGZHSNWRBV-UHFFFAOYSA-N
MW371.31 g/mol
LogP3.05
Rot. Bonds2

About (3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone (PubChem CID 133371548) has the molecular formula C17H14F5N3O and a molecular weight of 371.31 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
PubChem CID133371548
Molecular FormulaC17H14F5N3O
Molecular Weight371.31 g/mol
Exact Mass371.11
IUPAC Name(3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3c(F)c(F)nc(F)c3F)CC2)cc1F
InChIInChI=1S/C17H14F5N3O/c1-9-2-3-10(8-11(9)18)17(26)25-6-4-24(5-7-25)14-12(19)15(21)23-16(22)13(14)20/h2-3,8H,4-7H2,1H3
InChIKeyUSBZSGZHSNWRBV-UHFFFAOYSA-N
XLogP3.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 53.05
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

(4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371264
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 133359775
3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133319220
(3-fluoro-4-methylphenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344165
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
N-(4-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)piperazine-1-carboxamide
CID 47049586
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone (CID 133371548) is (3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3c(F)c(F)nc(F)c3F)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is USBZSGZHSNWRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O/c1-9-2-3-10(8-11(9)18)17(26)25-6-4-24(5-7-25)14-12(19)15(21)23-16(22)13(14)20/h2-3,8H,4-7H2,1H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 371.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 133371548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).