4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

C18H18FN3O2 — CID 91837307

IUPAC4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)c3cncc(F)c3)CC2=O)cc1
InChIInChI=1S/C18H18FN3O2/c1-13-2-4-14(5-3-13)11-21-6-7-22(12-17(21)23)18(24)15-8-16(19)10-20-9-15/h2-5,8-10H,6-7,11-12H2,1H3
InChIKeyAPCYJRBDTBDFCE-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.01
Rot. Bonds3

About 4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one (PubChem CID 91837307) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
PubChem CID91837307
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)c3cncc(F)c3)CC2=O)cc1
InChIInChI=1S/C18H18FN3O2/c1-13-2-4-14(5-3-13)11-21-6-7-22(12-17(21)23)18(24)15-8-16(19)10-20-9-15/h2-5,8-10H,6-7,11-12H2,1H3
InChIKeyAPCYJRBDTBDFCE-UHFFFAOYSA-N
XLogP2.01
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one (CID 91837307) is 4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one is Cc1ccc(CN2CCN(C(=O)c3cncc(F)c3)CC2=O)cc1.
What is the InChIKey of 4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
The InChIKey is APCYJRBDTBDFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-13-2-4-14(5-3-13)11-21-6-7-22(12-17(21)23)18(24)15-8-16(19)10-20-9-15/h2-5,8-10H,6-7,11-12H2,1H3.
What are the key properties of 4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one has a molecular weight of 327.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 91837307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).