ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate

C22H22FN3O3 — CID 20951432

IUPACethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCc2cccn2Cc2ccccc2F)c1
InChIInChI=1S/C22H22FN3O3/c1-2-29-21(27)16-8-5-9-18(13-16)25-22(28)24-14-19-10-6-12-26(19)15-17-7-3-4-11-20(17)23/h3-13H,2,14-15H2,1H3,(H2,24,25,28)
InChIKeyLKVAWMLWJXUYMH-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.17
Rot. Bonds7

About ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate

ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate (PubChem CID 20951432) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
PubChem CID20951432
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Nameethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCc2cccn2Cc2ccccc2F)c1
InChIInChI=1S/C22H22FN3O3/c1-2-29-21(27)16-8-5-9-18(13-16)25-22(28)24-14-19-10-6-12-26(19)15-17-7-3-4-11-20(17)23/h3-13H,2,14-15H2,1H3,(H2,24,25,28)
InChIKeyLKVAWMLWJXUYMH-UHFFFAOYSA-N
XLogP4.17
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951485
ethyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3733924
1-(3-chlorophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951461
ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
CID 9228364
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
ethyl N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9375024
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
1-(4-methylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951475
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
CID 23739414
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 3-(2-bromoethylcarbamoylamino)benzoate
CID 11324499

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate (CID 20951432) is ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NCc2cccn2Cc2ccccc2F)c1.
What is the InChIKey of ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate?
The InChIKey is LKVAWMLWJXUYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-2-29-21(27)16-8-5-9-18(13-16)25-22(28)24-14-19-10-6-12-26(19)15-17-7-3-4-11-20(17)23/h3-13H,2,14-15H2,1H3,(H2,24,25,28).
What are the key properties of ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate?
ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate has a molecular weight of 395.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 20951432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).