1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine

C18H23F2N3O — CID 126491042

IUPAC1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine
SMILESCOC1=C(N2CCNCC2)C=C(c2ccc(F)cc2)C(CF)N1C
InChIInChI=1S/C18H23F2N3O/c1-22-17(12-19)15(13-3-5-14(20)6-4-13)11-16(18(22)24-2)23-9-7-21-8-10-23/h3-6,11,17,21H,7-10,12H2,1-2H3
InChIKeyXROOZTLWIVWOFH-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.21
Rot. Bonds4

About 1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine

1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine (PubChem CID 126491042) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine.

Molecular Properties

Compound Name1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine
PubChem CID126491042
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine
SMILESCOC1=C(N2CCNCC2)C=C(c2ccc(F)cc2)C(CF)N1C
InChIInChI=1S/C18H23F2N3O/c1-22-17(12-19)15(13-3-5-14(20)6-4-13)11-16(18(22)24-2)23-9-7-21-8-10-23/h3-6,11,17,21H,7-10,12H2,1-2H3
InChIKeyXROOZTLWIVWOFH-UHFFFAOYSA-N
XLogP2.21
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine?
The IUPAC name of 1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine (CID 126491042) is 1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine.
What is the SMILES notation for 1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine?
The canonical SMILES for 1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine is COC1=C(N2CCNCC2)C=C(c2ccc(F)cc2)C(CF)N1C.
What is the InChIKey of 1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine?
The InChIKey is XROOZTLWIVWOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O/c1-22-17(12-19)15(13-3-5-14(20)6-4-13)11-16(18(22)24-2)23-9-7-21-8-10-23/h3-6,11,17,21H,7-10,12H2,1-2H3.
What are the key properties of 1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine?
1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine has a molecular weight of 335.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)-3-(4-fluorophenyl)-6-methoxy-1-methyl-2H-pyridin-5-yl]piperazine is sourced from PubChem (CID 126491042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).