[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone

C31H29FN4O2 — CID 123750245

IUPAC[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone
SMILES[H]/N=C/c1ccc(CCN2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)cc1
InChIInChI=1S/C31H29FN4O2/c32-26-10-14-28(15-11-26)38-27-12-8-25(9-13-27)29-2-1-3-30(34-29)31(37)36-20-18-35(19-21-36)17-16-23-4-6-24(22-33)7-5-23/h1-15,22,33H,16-21H2/b33-22+
InChIKeyOUILDDIJHBBQRU-STKMKYKTSA-N
MW508.60 g/mol
LogP5.68
Rot. Bonds8

About [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone

[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 123750245) has the molecular formula C31H29FN4O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone
PubChem CID123750245
Molecular FormulaC31H29FN4O2
Molecular Weight508.60 g/mol
Exact Mass508.23
IUPAC Name[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone
SMILES[H]/N=C/c1ccc(CCN2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)cc1
InChIInChI=1S/C31H29FN4O2/c32-26-10-14-28(15-11-26)38-27-12-8-25(9-13-27)29-2-1-3-30(34-29)31(37)36-20-18-35(19-21-36)17-16-23-4-6-24(22-33)7-5-23/h1-15,22,33H,16-21H2/b33-22+
InChIKeyOUILDDIJHBBQRU-STKMKYKTSA-N
XLogP5.68
TPSA69.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 44434931
2-(4-Ethoxyphenyl)-4-[(4-methylpiperazin-1-yl)carbonyl]quinoline
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Pyridine amide, 29
CID 44237004
4-(6-(18F)fluoro-2-pyridinyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl](18F)benzamide
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N-[(4-ethoxyphenyl)methyl]-N-methylquinoline-2-carboxamide
CID 2530477
6-[4-(4-Fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 9836230
5-(4-Fluorophenyl)-7,8-dihydro-N-(2-methoxybenzyl)-N,7-dimethyl-8-oxo-6-pyrido[3,4-b]pyridinecarboxamide
CID 9980171
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
6-[4-(4-Fluorophenoxy)phenyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 10340527
N,N-Diethyl-5-(spiro[chromene-2,4''-piperidine]-4-yl)picolinamide
CID 11211122

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone (CID 123750245) is [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone is [H]/N=C/c1ccc(CCN2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)cc1.
What is the InChIKey of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is OUILDDIJHBBQRU-STKMKYKTSA-N. The full InChI is InChI=1S/C31H29FN4O2/c32-26-10-14-28(15-11-26)38-27-12-8-25(9-13-27)29-2-1-3-30(34-29)31(37)36-20-18-35(19-21-36)17-16-23-4-6-24(22-33)7-5-23/h1-15,22,33H,16-21H2/b33-22+.
What are the key properties of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone?
[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 508.60 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[2-(4-methanimidoylphenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 123750245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).