methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate

C19H20FN3O3 — CID 2211563

IUPACmethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN3O3/c1-26-18(24)16-4-2-3-5-17(16)21-19(25)23-12-10-22(11-13-23)15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,25)
InChIKeyGBIOURIAZVIZOF-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.97
Rot. Bonds3

About methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 2211563) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID2211563
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN3O3/c1-26-18(24)16-4-2-3-5-17(16)21-19(25)23-12-10-22(11-13-23)15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,25)
InChIKeyGBIOURIAZVIZOF-UHFFFAOYSA-N
XLogP2.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[({4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
CID 25138295
Methyl 2-{[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoate
CID 2856288
2-(4-Fluorobenzoylamino)benzoic acid methyl ester
CID 310557
2-Fluorobenzyl 2-(acetylamino)benzoate
CID 1262491
3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 9985476
4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-o-tolyl-piperazin-1-yl)-propylcarbamoyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10768829
Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
N-(o-Carboxyphenyl)-2-oxo-1-phenyl-4-pyrrolidinecarboxamide
CID 217791
Methyl 2-benzamidobenzoate
CID 347181
N-Benzylisatoic anhydride
CID 520756
4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-phenyl-piperazin-1-yl)-propylcarbamoyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10554140
4-(3,4-Difluoro-phenyl)-3-{3-[4-(2-methoxycarbonyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10627155

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate (CID 2211563) is methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is GBIOURIAZVIZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-26-18(24)16-4-2-3-5-17(16)21-19(25)23-12-10-22(11-13-23)15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,25).
What are the key properties of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 357.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 2211563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).