methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate

C30H25ClFN3O5 — CID 17092162

IUPACmethyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)c1
InChIInChI=1S/C30H25ClFN3O5/c1-39-30(38)21-8-10-25(34-13-15-35(16-14-34)29(37)19-5-3-2-4-6-19)24(18-21)33-28(36)27-12-11-26(40-27)20-7-9-23(32)22(31)17-20/h2-12,17-18H,13-16H2,1H3,(H,33,36)
InChIKeyIRTSSLHLEMURQD-UHFFFAOYSA-N
MW562.00 g/mol
LogP5.74
Rot. Bonds6

About methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate

methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate (PubChem CID 17092162) has the molecular formula C30H25ClFN3O5 and a molecular weight of 562.00 g/mol. Its IUPAC name is methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate
PubChem CID17092162
Molecular FormulaC30H25ClFN3O5
Molecular Weight562.00 g/mol
Exact Mass561.15
IUPAC Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)c1
InChIInChI=1S/C30H25ClFN3O5/c1-39-30(38)21-8-10-25(34-13-15-35(16-14-34)29(37)19-5-3-2-4-6-19)24(18-21)33-28(36)27-12-11-26(40-27)20-7-9-23(32)22(31)17-20/h2-12,17-18H,13-16H2,1H3,(H,33,36)
InChIKeyIRTSSLHLEMURQD-UHFFFAOYSA-N
XLogP5.74
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.00
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
CID 17092159
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17319178
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17117874
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)furan-2-carboxamide
CID 17091566
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17091506
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17066264
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate
CID 17092179
5-(3,4-dichlorophenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 2237354
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317476

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate (CID 17092162) is methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)c1.
What is the InChIKey of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate?
The InChIKey is IRTSSLHLEMURQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN3O5/c1-39-30(38)21-8-10-25(34-13-15-35(16-14-34)29(37)19-5-3-2-4-6-19)24(18-21)33-28(36)27-12-11-26(40-27)20-7-9-23(32)22(31)17-20/h2-12,17-18H,13-16H2,1H3,(H,33,36).
What are the key properties of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate?
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate has a molecular weight of 562.00 g/mol, XLogP of 5.74, 6 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-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate is sourced from PubChem (CID 17092162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).