methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate

C22H20FN3O3 — CID 109214162

IUPACmethyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(C(=O)NCCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C22H20FN3O3/c1-29-22(28)16-4-8-18(9-5-16)26-19-11-13-24-20(14-19)21(27)25-12-10-15-2-6-17(23)7-3-15/h2-9,11,13-14H,10,12H2,1H3,(H,24,26)(H,25,27)
InChIKeyMXFAMGBACFENMV-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.72
Rot. Bonds7

About methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate

methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate (PubChem CID 109214162) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
PubChem CID109214162
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Namemethyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(C(=O)NCCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C22H20FN3O3/c1-29-22(28)16-4-8-18(9-5-16)26-19-11-13-24-20(14-19)21(27)25-12-10-15-2-6-17(23)7-3-15/h2-9,11,13-14H,10,12H2,1H3,(H,24,26)(H,25,27)
InChIKeyMXFAMGBACFENMV-UHFFFAOYSA-N
XLogP3.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate with MolForge

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Related Compounds

4-(4-ethylanilino)-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109214135
4-(3-chloro-4-methoxyanilino)-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109214143
N-[2-(4-fluorophenyl)ethyl]-4-[2-(4-fluorophenyl)ethylamino]pyridine-2-carboxamide
CID 109214099
N-[2-(4-fluorophenyl)ethyl]-4-(3-methoxypropylamino)pyridine-2-carboxamide
CID 109206237
4-[2-(4-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109214179
methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109260089
4-(tert-butylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109214110
methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109308533
N-[2-(4-fluorophenyl)ethyl]-4-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109212249
4-(3-chloro-4-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109214551
4-[2-(4-fluorophenyl)ethylamino]-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109213527
4-(4-ethylanilino)-N-[2-(2-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109213974

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate (CID 109214162) is methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2ccnc(C(=O)NCCc3ccc(F)cc3)c2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
The InChIKey is MXFAMGBACFENMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-29-22(28)16-4-8-18(9-5-16)26-19-11-13-24-20(14-19)21(27)25-12-10-15-2-6-17(23)7-3-15/h2-9,11,13-14H,10,12H2,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate?
methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate has a molecular weight of 393.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109214162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).