(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide

C42H41FN4O3 — CID 140571413

IUPAC(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide
SMILESCOc1ccc(C=C(C(=O)NCc2ccc(-c3ccccn3)cc2)[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C42H41FN4O3/c1-50-40-20-17-34(28-38(40)43)27-36(41(48)45-29-32-15-18-35(19-16-32)39-14-8-9-21-44-39)37(26-31-10-4-2-5-11-31)42(49)47-24-22-46(23-25-47)30-33-12-6-3-7-13-33/h2-21,27-28,37H,22-26,29-30H2,1H3,(H,45,48)/t37-/m0/s1
InChIKeyHZWNQPOZSBVFQX-QNGWXLTQSA-N
MW668.81 g/mol
LogP6.80
Rot. Bonds12

About (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide

(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide (PubChem CID 140571413) has the molecular formula C42H41FN4O3 and a molecular weight of 668.81 g/mol. Its IUPAC name is (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide
PubChem CID140571413
Molecular FormulaC42H41FN4O3
Molecular Weight668.81 g/mol
Exact Mass668.32
IUPAC Name(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide
SMILESCOc1ccc(C=C(C(=O)NCc2ccc(-c3ccccn3)cc2)[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C42H41FN4O3/c1-50-40-20-17-34(28-38(40)43)27-36(41(48)45-29-32-15-18-35(19-16-32)39-14-8-9-21-44-39)37(26-31-10-4-2-5-11-31)42(49)47-24-22-46(23-25-47)30-33-12-6-3-7-13-33/h2-21,27-28,37H,22-26,29-30H2,1H3,(H,45,48)/t37-/m0/s1
InChIKeyHZWNQPOZSBVFQX-QNGWXLTQSA-N
XLogP6.80
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.81
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide with MolForge

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Related Compounds

Ave-0118
CID 9811357
N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5442665
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-pyridin-2-ylbenzamide
CID 44427818
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-methoxybenzyl) piperidine-1-carbonyl)picolinamide
CID 66710649
4-(6-(18F)fluoro-2-pyridinyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl](18F)benzamide
CID 16105553
4-(6-(18F)fluoro-3-pyridinyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl](18F)benzamide
CID 16105555
N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635524
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
5-(4-methoxyphenyl)-6-(4-pyridyl) 3-phenyl-1-methyl-1H-pyridin-2-one
CID 10761534
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)-trans-but-2-enyl)-4-pyridin-2-ylbenzamide
CID 44427825
N-(3-hydroxy-4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-pyridin-2-ylbenzamide
CID 44427831

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide?
The IUPAC name of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide (CID 140571413) is (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide.
What is the SMILES notation for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide?
The canonical SMILES for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide is COc1ccc(C=C(C(=O)NCc2ccc(-c3ccccn3)cc2)[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F.
What is the InChIKey of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide?
The InChIKey is HZWNQPOZSBVFQX-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H41FN4O3/c1-50-40-20-17-34(28-38(40)43)27-36(41(48)45-29-32-15-18-35(19-16-32)39-14-8-9-21-44-39)37(26-31-10-4-2-5-11-31)42(49)47-24-22-46(23-25-47)30-33-12-6-3-7-13-33/h2-21,27-28,37H,22-26,29-30H2,1H3,(H,45,48)/t37-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide?
(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide has a molecular weight of 668.81 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide is sourced from PubChem (CID 140571413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).