4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide

C31H31FN4O3 — CID 169270901

IUPAC4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(N3CCN(C(C)c4ccc(-c5cncc(O)c5)cc4F)CC3)cc2)cc1
InChIInChI=1S/C31H31FN4O3/c1-21(29-12-5-23(18-30(29)32)24-17-27(37)20-33-19-24)35-13-15-36(16-14-35)26-8-3-22(4-9-26)31(38)34-25-6-10-28(39-2)11-7-25/h3-12,17-21,37H,13-16H2,1-2H3,(H,34,38)
InChIKeyQCVZHICDNBYUGL-UHFFFAOYSA-N
MW526.61 g/mol
LogP5.74
Rot. Bonds7

About 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide

4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide (PubChem CID 169270901) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
PubChem CID169270901
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(N3CCN(C(C)c4ccc(-c5cncc(O)c5)cc4F)CC3)cc2)cc1
InChIInChI=1S/C31H31FN4O3/c1-21(29-12-5-23(18-30(29)32)24-17-27(37)20-33-19-24)35-13-15-36(16-14-35)26-8-3-22(4-9-26)31(38)34-25-6-10-28(39-2)11-7-25/h3-12,17-21,37H,13-16H2,1-2H3,(H,34,38)
InChIKeyQCVZHICDNBYUGL-UHFFFAOYSA-N
XLogP5.74
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide (CID 169270901) is 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(N3CCN(C(C)c4ccc(-c5cncc(O)c5)cc4F)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is QCVZHICDNBYUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-21(29-12-5-23(18-30(29)32)24-17-27(37)20-33-19-24)35-13-15-36(16-14-35)26-8-3-22(4-9-26)31(38)34-25-6-10-28(39-2)11-7-25/h3-12,17-21,37H,13-16H2,1-2H3,(H,34,38).
What are the key properties of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 526.61 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 169270901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).