4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide

C23H18F3N5O — CID 71594333

IUPAC4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc(CNc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H18F3N5O/c24-23(25,26)18-11-7-16(8-12-18)14-28-31-21(32)17-9-5-15(6-10-17)13-27-22-29-19-3-1-2-4-20(19)30-22/h1-12,14H,13H2,(H,31,32)(H2,27,29,30)/b28-14+
InChIKeyBNPDRGQQNXWHFI-CCVNUDIWSA-N
MW437.43 g/mol
LogP4.96
Rot. Bonds6

About 4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide

4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide (PubChem CID 71594333) has the molecular formula C23H18F3N5O and a molecular weight of 437.43 g/mol. Its IUPAC name is 4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
PubChem CID71594333
Molecular FormulaC23H18F3N5O
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc(CNc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H18F3N5O/c24-23(25,26)18-11-7-16(8-12-18)14-28-31-21(32)17-9-5-15(6-10-17)13-27-22-29-19-3-1-2-4-20(19)30-22/h1-12,14H,13H2,(H,31,32)(H2,27,29,30)/b28-14+
InChIKeyBNPDRGQQNXWHFI-CCVNUDIWSA-N
XLogP4.96
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526638
4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 6004796
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865120
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(benzylideneamino)benzamide
CID 4033164
4-[(1H-benzimidazol-2-ylamino)methyl]phenol
CID 83296982
4-bromo-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 7768186
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 3555327
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide
CID 6879061
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526516

Frequently Asked Questions

What is the IUPAC name of 4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide (CID 71594333) is 4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc(CNc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The InChIKey is BNPDRGQQNXWHFI-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H18F3N5O/c24-23(25,26)18-11-7-16(8-12-18)14-28-31-21(32)17-9-5-15(6-10-17)13-27-22-29-19-3-1-2-4-20(19)30-22/h1-12,14H,13H2,(H,31,32)(H2,27,29,30)/b28-14+.
What are the key properties of 4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide?
4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide has a molecular weight of 437.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 71594333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).