N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide

C23H24F3N7O3 — CID 135231617

IUPACN'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide
SMILESCO/N=C(\N=C\c1nc(C)n(Cc2ccnc(N3CCOCC3)c2)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H24F3N7O3/c1-16-29-20(14-28-22(31-34-2)18-3-5-19(6-4-18)36-23(24,25)26)30-33(16)15-17-7-8-27-21(13-17)32-9-11-35-12-10-32/h3-8,13-14H,9-12,15H2,1-2H3/b28-14+,31-22-
InChIKeyFUHWMEKVLBFZGH-ZBAGZIOWSA-N
MW503.49 g/mol
LogP3.19
Rot. Bonds7

About N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide

N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide (PubChem CID 135231617) has the molecular formula C23H24F3N7O3 and a molecular weight of 503.49 g/mol. Its IUPAC name is N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide
PubChem CID135231617
Molecular FormulaC23H24F3N7O3
Molecular Weight503.49 g/mol
Exact Mass503.19
IUPAC NameN'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide
SMILESCO/N=C(\N=C\c1nc(C)n(Cc2ccnc(N3CCOCC3)c2)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H24F3N7O3/c1-16-29-20(14-28-22(31-34-2)18-3-5-19(6-4-18)36-23(24,25)26)30-33(16)15-17-7-8-27-21(13-17)32-9-11-35-12-10-32/h3-8,13-14H,9-12,15H2,1-2H3/b28-14+,31-22-
InChIKeyFUHWMEKVLBFZGH-ZBAGZIOWSA-N
XLogP3.19
TPSA99.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide?
The IUPAC name of N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide (CID 135231617) is N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide.
What is the SMILES notation for N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide?
The canonical SMILES for N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide is CO/N=C(\N=C\c1nc(C)n(Cc2ccnc(N3CCOCC3)c2)n1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide?
The InChIKey is FUHWMEKVLBFZGH-ZBAGZIOWSA-N. The full InChI is InChI=1S/C23H24F3N7O3/c1-16-29-20(14-28-22(31-34-2)18-3-5-19(6-4-18)36-23(24,25)26)30-33(16)15-17-7-8-27-21(13-17)32-9-11-35-12-10-32/h3-8,13-14H,9-12,15H2,1-2H3/b28-14+,31-22-.
What are the key properties of N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide?
N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide has a molecular weight of 503.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide is sourced from PubChem (CID 135231617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).