N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide

C25H22F3N5O3 — CID 174333434

IUPACN-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILES[H]/N=C/c1cc(COc2cc(CNC(=O)c3ccc4c(c3)[nH]c(=O)n4C)ccc2C(F)(F)F)ccc1N
InChIInChI=1S/C25H22F3N5O3/c1-33-21-7-4-16(10-20(21)32-24(33)35)23(34)31-12-14-2-5-18(25(26,27)28)22(9-14)36-13-15-3-6-19(30)17(8-15)11-29/h2-11,29H,12-13,30H2,1H3,(H,31,34)(H,32,35)/b29-11+
InChIKeyOIUOKJSIDVMKQT-VPUKRXIYSA-N
MW497.48 g/mol
LogP3.97
Rot. Bonds7

About N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide

N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 174333434) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID174333434
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC NameN-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILES[H]/N=C/c1cc(COc2cc(CNC(=O)c3ccc4c(c3)[nH]c(=O)n4C)ccc2C(F)(F)F)ccc1N
InChIInChI=1S/C25H22F3N5O3/c1-33-21-7-4-16(10-20(21)32-24(33)35)23(34)31-12-14-2-5-18(25(26,27)28)22(9-14)36-13-15-3-6-19(30)17(8-15)11-29/h2-11,29H,12-13,30H2,1H3,(H,31,34)(H,32,35)/b29-11+
InChIKeyOIUOKJSIDVMKQT-VPUKRXIYSA-N
XLogP3.97
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-oxo-N-[[3-(pyrimidin-5-ylmethoxy)-4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 174335230
tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate
CID 174333432
N-[[1-(2,6-difluorophenyl)benzimidazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 171652065
ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate
CID 86844759
N-[[6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 170765084
1-methyl-N-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 174335696
N-[[6-[(2-fluorophenyl)methyl-methylamino]-3-pyridinyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 174274835
1-ethyl-2,3-dioxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinoxaline-6-carboxamide
CID 24536906
4-amino-N-(thiophen-3-ylmethyl)-3-(trifluoromethyl)benzamide
CID 63247780
3-methyl-N-[2-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 154805694
ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate
CID 117372968
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3,4,5-triethoxybenzamide
CID 5305578

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide (CID 174333434) is N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide is [H]/N=C/c1cc(COc2cc(CNC(=O)c3ccc4c(c3)[nH]c(=O)n4C)ccc2C(F)(F)F)ccc1N.
What is the InChIKey of N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is OIUOKJSIDVMKQT-VPUKRXIYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-33-21-7-4-16(10-20(21)32-24(33)35)23(34)31-12-14-2-5-18(25(26,27)28)22(9-14)36-13-15-3-6-19(30)17(8-15)11-29/h2-11,29H,12-13,30H2,1H3,(H,31,34)(H,32,35)/b29-11+.
What are the key properties of N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 174333434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).