1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

C24H19F4N3O2 — CID 166629550

IUPAC1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)ncn3Cc2cccc(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C24H19F4N3O2/c1-33-19-7-5-17(20(11-19)24(26,27)28)12-29-23(32)16-6-8-22-21(10-16)30-14-31(22)13-15-3-2-4-18(25)9-15/h2-11,14H,12-13H2,1H3,(H,29,32)
InChIKeyDAHUJQRVFWZQQE-UHFFFAOYSA-N
MW457.43 g/mol
LogP5.18
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 166629550) has the molecular formula C24H19F4N3O2 and a molecular weight of 457.43 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID166629550
Molecular FormulaC24H19F4N3O2
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)ncn3Cc2cccc(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C24H19F4N3O2/c1-33-19-7-5-17(20(11-19)24(26,27)28)12-29-23(32)16-6-8-22-21(10-16)30-14-31(22)13-15-3-2-4-18(25)9-15/h2-11,14H,12-13H2,1H3,(H,29,32)
InChIKeyDAHUJQRVFWZQQE-UHFFFAOYSA-N
XLogP5.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluorophenyl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 166630481
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-4-methylbenzamide
CID 163867885
3-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-6-carboxamide
CID 10127006
3-[(3-fluorophenyl)methyl]-N-hydroxybenzimidazole-5-carboxamide
CID 87524252
3-cyclopentyloxy-4-fluoro-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137362029
N-[(3-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]indazole-6-carboxamide
CID 53034360
1-benzyl-5-methoxybenzimidazole
CID 10900689
3-[(3-fluoro-5-methoxyphenyl)methyl]-N-hydroxybenzimidazole-5-carboxamide
CID 87265978
2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 70865536
ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 142804202
3-methoxy-N-[(1-methylbenzimidazol-5-yl)methyl]benzamide
CID 110785783
4-(2-amino-2-oxoethoxy)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 78876425

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 166629550) is 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)ncn3Cc2cccc(F)c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is DAHUJQRVFWZQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O2/c1-33-19-7-5-17(20(11-19)24(26,27)28)12-29-23(32)16-6-8-22-21(10-16)30-14-31(22)13-15-3-2-4-18(25)9-15/h2-11,14H,12-13H2,1H3,(H,29,32).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 457.43 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 166629550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).