methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate

C27H26FN3O5 — CID 17092179

IUPACmethyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2ccccc2F)c1
InChIInChI=1S/C27H26FN3O5/c1-35-27(34)20-11-12-23(22(17-20)29-25(32)18-36-24-10-6-5-9-21(24)28)30-13-15-31(16-14-30)26(33)19-7-3-2-4-8-19/h2-12,17H,13-16,18H2,1H3,(H,29,32)
InChIKeyWAJDVCKRDNWGNE-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.59
Rot. Bonds7

About methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate

methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate (PubChem CID 17092179) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate
PubChem CID17092179
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2ccccc2F)c1
InChIInChI=1S/C27H26FN3O5/c1-35-27(34)20-11-12-23(22(17-20)29-25(32)18-36-24-10-6-5-9-21(24)28)30-13-15-31(16-14-30)26(33)19-7-3-2-4-8-19/h2-12,17H,13-16,18H2,1H3,(H,29,32)
InChIKeyWAJDVCKRDNWGNE-UHFFFAOYSA-N
XLogP3.59
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)amino]benzoate
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methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 3163535
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate
CID 168595587
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate
CID 17092162
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 17091869
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 17091850
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
CID 17092159
methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate (CID 17092179) is methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2ccccc2F)c1.
What is the InChIKey of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate?
The InChIKey is WAJDVCKRDNWGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-35-27(34)20-11-12-23(22(17-20)29-25(32)18-36-24-10-6-5-9-21(24)28)30-13-15-31(16-14-30)26(33)19-7-3-2-4-8-19/h2-12,17H,13-16,18H2,1H3,(H,29,32).
What are the key properties of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate?
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate has a molecular weight of 491.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 17092179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).