6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid

C18H18FN3O3 — CID 58073440

IUPAC6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H18FN3O3/c19-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)17(23)15-2-1-3-16(20-15)18(24)25/h1-7H,8-12H2,(H,24,25)
InChIKeyWSBXBQKULKVABI-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.88
Rot. Bonds4

About 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid

6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 58073440) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid
PubChem CID58073440
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H18FN3O3/c19-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)17(23)15-2-1-3-16(20-15)18(24)25/h1-7H,8-12H2,(H,24,25)
InChIKeyWSBXBQKULKVABI-UHFFFAOYSA-N
XLogP1.88
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid (CID 58073440) is 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is WSBXBQKULKVABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c19-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)17(23)15-2-1-3-16(20-15)18(24)25/h1-7H,8-12H2,(H,24,25).
What are the key properties of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid?
6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58073440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).