methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate

C28H28FN3O5 — CID 23512482

IUPACmethyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate
SMILESCOC(=O)c1ccc(OC(F)(C(=O)Cc2ccc(NC(=O)Nc3ccccc3)cc2)N2CCCC2)cc1
InChIInChI=1S/C28H28FN3O5/c1-36-26(34)21-11-15-24(16-12-21)37-28(29,32-17-5-6-18-32)25(33)19-20-9-13-23(14-10-20)31-27(35)30-22-7-3-2-4-8-22/h2-4,7-16H,5-6,17-19H2,1H3,(H2,30,31,35)
InChIKeyXOICXBIGPHQJDL-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.03
Rot. Bonds9

About methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate

methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate (PubChem CID 23512482) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate
PubChem CID23512482
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC Namemethyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate
SMILESCOC(=O)c1ccc(OC(F)(C(=O)Cc2ccc(NC(=O)Nc3ccccc3)cc2)N2CCCC2)cc1
InChIInChI=1S/C28H28FN3O5/c1-36-26(34)21-11-15-24(16-12-21)37-28(29,32-17-5-6-18-32)25(33)19-20-9-13-23(14-10-20)31-27(35)30-22-7-3-2-4-8-22/h2-4,7-16H,5-6,17-19H2,1H3,(H2,30,31,35)
InChIKeyXOICXBIGPHQJDL-UHFFFAOYSA-N
XLogP5.03
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 23512296
methyl 4-[[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetyl]amino]benzoate
CID 110437454
methyl 4-[[2-(4-piperidin-1-ylphenyl)acetyl]amino]benzoate
CID 110409606
[2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 35236311
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 69333380
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid
CID 127562090
4-[(4-ethylphenyl)carbamoylamino]benzoic acid
CID 23551476
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006
1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134106595

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate?
The IUPAC name of methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate (CID 23512482) is methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate.
What is the SMILES notation for methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate?
The canonical SMILES for methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate is COC(=O)c1ccc(OC(F)(C(=O)Cc2ccc(NC(=O)Nc3ccccc3)cc2)N2CCCC2)cc1.
What is the InChIKey of methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate?
The InChIKey is XOICXBIGPHQJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-36-26(34)21-11-15-24(16-12-21)37-28(29,32-17-5-6-18-32)25(33)19-20-9-13-23(14-10-20)31-27(35)30-22-7-3-2-4-8-22/h2-4,7-16H,5-6,17-19H2,1H3,(H2,30,31,35).
What are the key properties of methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate?
methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate has a molecular weight of 505.55 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate is sourced from PubChem (CID 23512482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).