1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

C31H33FN4O3 — CID 18546857

IUPAC1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5ccc(F)cc5)c4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C31H33FN4O3/c1-37-29-18-25(19-30(38-2)31(29)39-3)28-17-23(9-11-34-28)21-36-14-12-35(13-15-36)20-22-8-10-33-27(16-22)24-4-6-26(32)7-5-24/h4-11,16-19H,12-15,20-21H2,1-3H3
InChIKeyVNWOKXGYHRSJCE-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.29
Rot. Bonds9

About 1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (PubChem CID 18546857) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
PubChem CID18546857
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5ccc(F)cc5)c4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C31H33FN4O3/c1-37-29-18-25(19-30(38-2)31(29)39-3)28-17-23(9-11-34-28)21-36-14-12-35(13-15-36)20-22-8-10-33-27(16-22)24-4-6-26(32)7-5-24/h4-11,16-19H,12-15,20-21H2,1-3H3
InChIKeyVNWOKXGYHRSJCE-UHFFFAOYSA-N
XLogP5.29
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (CID 18546857) is 1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is COc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5ccc(F)cc5)c4)CC3)ccn2)cc(OC)c1OC.
What is the InChIKey of 1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The InChIKey is VNWOKXGYHRSJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-37-29-18-25(19-30(38-2)31(29)39-3)28-17-23(9-11-34-28)21-36-14-12-35(13-15-36)20-22-8-10-33-27(16-22)24-4-6-26(32)7-5-24/h4-11,16-19H,12-15,20-21H2,1-3H3.
What are the key properties of 1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine has a molecular weight of 528.63 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 18546857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).