(2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide

C26H24F3N7O3 — CID 45254331

IUPAC(2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide
SMILESNC(=O)/C(=C1\Nc2ccc(C(=O)Nc3ccc(CN4CCOCC4)cc3)cc2N1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C26H24F3N7O3/c27-26(28,29)20-7-8-31-23(35-20)21(22(30)37)24-33-18-6-3-16(13-19(18)34-24)25(38)32-17-4-1-15(2-5-17)14-36-9-11-39-12-10-36/h1-8,13,33-34H,9-12,14H2,(H2,30,37)(H,32,38)/b24-21-
InChIKeyVYMXLDVGZRYBSB-FLFQWRMESA-N
MW539.52 g/mol
LogP3.27
Rot. Bonds6

About (2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide

(2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 45254331) has the molecular formula C26H24F3N7O3 and a molecular weight of 539.52 g/mol. Its IUPAC name is (2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name(2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID45254331
Molecular FormulaC26H24F3N7O3
Molecular Weight539.52 g/mol
Exact Mass539.19
IUPAC Name(2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide
SMILESNC(=O)/C(=C1\Nc2ccc(C(=O)Nc3ccc(CN4CCOCC4)cc3)cc2N1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C26H24F3N7O3/c27-26(28,29)20-7-8-31-23(35-20)21(22(30)37)24-33-18-6-3-16(13-19(18)34-24)25(38)32-17-4-1-15(2-5-17)14-36-9-11-39-12-10-36/h1-8,13,33-34H,9-12,14H2,(H2,30,37)(H,32,38)/b24-21-
InChIKeyVYMXLDVGZRYBSB-FLFQWRMESA-N
XLogP3.27
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of (2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide (CID 45254331) is (2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for (2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for (2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide is NC(=O)/C(=C1\Nc2ccc(C(=O)Nc3ccc(CN4CCOCC4)cc3)cc2N1)c1nccc(C(F)(F)F)n1.
What is the InChIKey of (2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is VYMXLDVGZRYBSB-FLFQWRMESA-N. The full InChI is InChI=1S/C26H24F3N7O3/c27-26(28,29)20-7-8-31-23(35-20)21(22(30)37)24-33-18-6-3-16(13-19(18)34-24)25(38)32-17-4-1-15(2-5-17)14-36-9-11-39-12-10-36/h1-8,13,33-34H,9-12,14H2,(H2,30,37)(H,32,38)/b24-21-.
What are the key properties of (2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide?
(2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 539.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-amino-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]ethylidene]-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 45254331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).