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Methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide

C25H31FN4O6 — CID 175784630

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2cccc(F)c2)cc1.NC(=O)N1CCOCC1
InChIInChI=1S/C20H21FN2O4.C5H10N2O2/c1-26-19(24)16-7-5-15(6-8-16)14-23(18-4-2-3-17(21)13-18)20(25)22-9-11-27-12-10-22;6-5(8)7-1-3-9-4-2-7/h2-8,13H,9-12,14H2,1H3;1-4H2,(H2,6,8)
InChIKeyVNWNDJVRLCGNQF-UHFFFAOYSA-N
MW502.54 g/mol
LogP2.47
Rot. Bonds4

About Methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide

Methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide (PubChem CID 175784630) has the molecular formula C25H31FN4O6 and a molecular weight of 502.54 g/mol. Its IUPAC name is methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide.

Molecular Properties

Compound NameMethyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
PubChem CID175784630
Molecular FormulaC25H31FN4O6
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Namemethyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2cccc(F)c2)cc1.NC(=O)N1CCOCC1
InChIInChI=1S/C20H21FN2O4.C5H10N2O2/c1-26-19(24)16-7-5-15(6-8-16)14-23(18-4-2-3-17(21)13-18)20(25)22-9-11-27-12-10-22;6-5(8)7-1-3-9-4-2-7/h2-8,13H,9-12,14H2,1H3;1-4H2,(H2,6,8)
InChIKeyVNWNDJVRLCGNQF-UHFFFAOYSA-N
XLogP2.47
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide?
The IUPAC name of Methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide (CID 175784630) is methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide.
What is the SMILES notation for Methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide?
The canonical SMILES for Methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide is COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2cccc(F)c2)cc1.NC(=O)N1CCOCC1.
What is the InChIKey of Methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide?
The InChIKey is VNWNDJVRLCGNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4.C5H10N2O2/c1-26-19(24)16-7-5-15(6-8-16)14-23(18-4-2-3-17(21)13-18)20(25)22-9-11-27-12-10-22;6-5(8)7-1-3-9-4-2-7/h2-8,13H,9-12,14H2,1H3;1-4H2,(H2,6,8).
What are the key properties of Methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide?
Methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide is sourced from PubChem (CID 175784630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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