2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide

C24H19F3N4O2 — CID 110526516

IUPAC2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4cccc(C(F)(F)F)c4)cc3[nH]2)cc1
InChIInChI=1S/C24H19F3N4O2/c1-33-19-8-5-15(6-9-19)12-22-29-20-10-7-17(13-21(20)30-22)23(32)31-28-14-16-3-2-4-18(11-16)24(25,26)27/h2-11,13-14H,12H2,1H3,(H,29,30)(H,31,32)/b28-14-
InChIKeyMKBXURCZWGEVOT-MUXKCCDJSA-N
MW452.44 g/mol
LogP4.95
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide

2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 110526516) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID110526516
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4cccc(C(F)(F)F)c4)cc3[nH]2)cc1
InChIInChI=1S/C24H19F3N4O2/c1-33-19-8-5-15(6-9-19)12-22-29-20-10-7-17(13-21(20)30-22)23(32)31-28-14-16-3-2-4-18(11-16)24(25,26)27/h2-11,13-14H,12H2,1H3,(H,29,30)(H,31,32)/b28-14-
InChIKeyMKBXURCZWGEVOT-MUXKCCDJSA-N
XLogP4.95
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.95
H-Bond Donors ≤ 52
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-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526578
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526550
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110526518
2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526507
2-benzyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526638
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 110526559
[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 110526655
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 136781193
2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687
2-benzyl-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526697
N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]benzamide
CID 172918427

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide (CID 110526516) is 2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4cccc(C(F)(F)F)c4)cc3[nH]2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is MKBXURCZWGEVOT-MUXKCCDJSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-33-19-8-5-15(6-9-19)12-22-29-20-10-7-17(13-21(20)30-22)23(32)31-28-14-16-3-2-4-18(11-16)24(25,26)27/h2-11,13-14H,12H2,1H3,(H,29,30)(H,31,32)/b28-14-.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide?
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110526516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).