2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide

C21H20F4N4O4 — CID 134584297

IUPAC2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CNC(=O)N2CCOC(c3cccc(F)c3)C2)cc1
InChIInChI=1S/C21H20F4N4O4/c22-16-3-1-2-15(10-16)17-12-29(8-9-33-17)20(32)26-11-13-4-6-14(7-5-13)18(30)27-28-19(31)21(23,24)25/h1-7,10,17H,8-9,11-12H2,(H,26,32)(H,27,30)(H,28,31)
InChIKeyKVDBLWUPLGASOJ-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.43
Rot. Bonds4

About 2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide

2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide (PubChem CID 134584297) has the molecular formula C21H20F4N4O4 and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
PubChem CID134584297
Molecular FormulaC21H20F4N4O4
Molecular Weight468.41 g/mol
Exact Mass468.14
IUPAC Name2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CNC(=O)N2CCOC(c3cccc(F)c3)C2)cc1
InChIInChI=1S/C21H20F4N4O4/c22-16-3-1-2-15(10-16)17-12-29(8-9-33-17)20(32)26-11-13-4-6-14(7-5-13)18(30)27-28-19(31)21(23,24)25/h1-7,10,17H,8-9,11-12H2,(H,26,32)(H,27,30)(H,28,31)
InChIKeyKVDBLWUPLGASOJ-UHFFFAOYSA-N
XLogP2.43
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide (CID 134584297) is 2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide is O=C(NNC(=O)C(F)(F)F)c1ccc(CNC(=O)N2CCOC(c3cccc(F)c3)C2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
The InChIKey is KVDBLWUPLGASOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O4/c22-16-3-1-2-15(10-16)17-12-29(8-9-33-17)20(32)26-11-13-4-6-14(7-5-13)18(30)27-28-19(31)21(23,24)25/h1-7,10,17H,8-9,11-12H2,(H,26,32)(H,27,30)(H,28,31).
What are the key properties of 2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide has a molecular weight of 468.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 134584297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).