[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone

C30H28FN3O2 — CID 56653045

IUPAC[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(-c2cccc(OCc3ccccc3)c2)nc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C30H28FN3O2/c31-27-12-9-23(10-13-27)21-33-15-17-34(18-16-33)30(35)26-11-14-29(32-20-26)25-7-4-8-28(19-25)36-22-24-5-2-1-3-6-24/h1-14,19-20H,15-18,21-22H2
InChIKeyQSFRHVLXMAFXQR-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.42
Rot. Bonds7

About [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone (PubChem CID 56653045) has the molecular formula C30H28FN3O2 and a molecular weight of 481.57 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone
PubChem CID56653045
Molecular FormulaC30H28FN3O2
Molecular Weight481.57 g/mol
Exact Mass481.22
IUPAC Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(-c2cccc(OCc3ccccc3)c2)nc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C30H28FN3O2/c31-27-12-9-23(10-13-27)21-33-15-17-34(18-16-33)30(35)26-11-14-29(32-20-26)25-7-4-8-28(19-25)36-22-24-5-2-1-3-6-24/h1-14,19-20H,15-18,21-22H2
InChIKeyQSFRHVLXMAFXQR-UHFFFAOYSA-N
XLogP5.42
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone (CID 56653045) is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone is O=C(c1ccc(-c2cccc(OCc3ccccc3)c2)nc1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone?
The InChIKey is QSFRHVLXMAFXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O2/c31-27-12-9-23(10-13-27)21-33-15-17-34(18-16-33)30(35)26-11-14-29(32-20-26)25-7-4-8-28(19-25)36-22-24-5-2-1-3-6-24/h1-14,19-20H,15-18,21-22H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone?
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone has a molecular weight of 481.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methanone is sourced from PubChem (CID 56653045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).