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N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate

C38H41BrF2N6O8 — CID 160578894

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

IUPACN-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)cc2)nc1.O=C(Nc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C19H20FN3O4.C11H13FN2O2.C8H8BrNO2/c1-26-18(24)14-2-5-16(21-12-14)13-23(17-6-3-15(20)4-7-17)19(25)22-8-10-27-11-9-22;12-9-1-3-10(4-2-9)13-11(15)14-5-7-16-8-6-14;1-12-8(11)6-2-3-7(4-9)10-5-6/h2-7,12H,8-11,13H2,1H3;1-4H,5-8H2,(H,13,15);2-3,5H,4H2,1H3
InChIKeyRBMYWQGLMKMRFS-UHFFFAOYSA-N
MW827.68 g/mol
LogP5.92
Rot. Bonds7

About N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate

N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate (PubChem CID 160578894) has the molecular formula C38H41BrF2N6O8 and a molecular weight of 827.68 g/mol. Its IUPAC name is N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameN-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
PubChem CID160578894
Molecular FormulaC38H41BrF2N6O8
Molecular Weight827.68 g/mol
Exact Mass826.21
IUPAC NameN-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)cc2)nc1.O=C(Nc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C19H20FN3O4.C11H13FN2O2.C8H8BrNO2/c1-26-18(24)14-2-5-16(21-12-14)13-23(17-6-3-15(20)4-7-17)19(25)22-8-10-27-11-9-22;12-9-1-3-10(4-2-9)13-11(15)14-5-7-16-8-6-14;1-12-8(11)6-2-3-7(4-9)10-5-6/h2-7,12H,8-11,13H2,1H3;1-4H,5-8H2,(H,13,15);2-3,5H,4H2,1H3
InChIKeyRBMYWQGLMKMRFS-UHFFFAOYSA-N
XLogP5.92
TPSA152.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.68
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The IUPAC name of N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate (CID 160578894) is N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The canonical SMILES for N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)cc2)nc1.O=C(Nc1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The InChIKey is RBMYWQGLMKMRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4.C11H13FN2O2.C8H8BrNO2/c1-26-18(24)14-2-5-16(21-12-14)13-23(17-6-3-15(20)4-7-17)19(25)22-8-10-27-11-9-22;12-9-1-3-10(4-2-9)13-11(15)14-5-7-16-8-6-14;1-12-8(11)6-2-3-7(4-9)10-5-6/h2-7,12H,8-11,13H2,1H3;1-4H,5-8H2,(H,13,15);2-3,5H,4H2,1H3.
What are the key properties of N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate has a molecular weight of 827.68 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 160578894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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