1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine

C23H23ClFN3O — CID 58019969

IUPAC1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine
SMILESCOc1ccc(Cc2ccnc(N3CCNCC3)c2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H23ClFN3O/c1-29-20-6-5-18(23(25)22(20)17-3-2-4-19(24)15-17)13-16-7-8-27-21(14-16)28-11-9-26-10-12-28/h2-8,14-15,26H,9-13H2,1H3
InChIKeyRWBPCOOFBXDNEM-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.55
Rot. Bonds5

About 1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine

1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine (PubChem CID 58019969) has the molecular formula C23H23ClFN3O and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine
PubChem CID58019969
Molecular FormulaC23H23ClFN3O
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Name1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine
SMILESCOc1ccc(Cc2ccnc(N3CCNCC3)c2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H23ClFN3O/c1-29-20-6-5-18(23(25)22(20)17-3-2-4-19(24)15-17)13-16-7-8-27-21(14-16)28-11-9-26-10-12-28/h2-8,14-15,26H,9-13H2,1H3
InChIKeyRWBPCOOFBXDNEM-UHFFFAOYSA-N
XLogP4.55
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine?
The IUPAC name of 1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine (CID 58019969) is 1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine?
The canonical SMILES for 1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine is COc1ccc(Cc2ccnc(N3CCNCC3)c2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine?
The InChIKey is RWBPCOOFBXDNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O/c1-29-20-6-5-18(23(25)22(20)17-3-2-4-19(24)15-17)13-16-7-8-27-21(14-16)28-11-9-26-10-12-28/h2-8,14-15,26H,9-13H2,1H3.
What are the key properties of 1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine?
1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine has a molecular weight of 411.91 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine is sourced from PubChem (CID 58019969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).