N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine

C29H24F3N3O — CID 44524536

IUPACN-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine
SMILESCOc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)cc1
InChIInChI=1S/C29H24F3N3O/c1-36-25-13-4-20(5-14-25)18-33-17-19-2-6-21(7-3-19)22-8-10-23(11-9-22)28-34-26-15-12-24(29(30,31)32)16-27(26)35-28/h2-16,33H,17-18H2,1H3,(H,34,35)
InChIKeyIVWDHEGMLMBGJL-UHFFFAOYSA-N
MW487.53 g/mol
LogP7.21
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine

N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine (PubChem CID 44524536) has the molecular formula C29H24F3N3O and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine
PubChem CID44524536
Molecular FormulaC29H24F3N3O
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine
SMILESCOc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)cc1
InChIInChI=1S/C29H24F3N3O/c1-36-25-13-4-20(5-14-25)18-33-17-19-2-6-21(7-3-19)22-8-10-23(11-9-22)28-34-26-15-12-24(29(30,31)32)16-27(26)35-28/h2-16,33H,17-18H2,1H3,(H,34,35)
InChIKeyIVWDHEGMLMBGJL-UHFFFAOYSA-N
XLogP7.21
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-N-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine
CID 44524498
1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine
CID 44524496
N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine
CID 44524989
1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524852
2-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenol
CID 135616944
5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
CID 46886471
N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine
CID 139827139
N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine
CID 70006976
2-(3,5-dimethylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455089
N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride
CID 70006975
4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzonitrile
CID 112730245
molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
CID 161338412

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine (CID 44524536) is N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine is COc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine?
The InChIKey is IVWDHEGMLMBGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O/c1-36-25-13-4-20(5-14-25)18-33-17-19-2-6-21(7-3-19)22-8-10-23(11-9-22)28-34-26-15-12-24(29(30,31)32)16-27(26)35-28/h2-16,33H,17-18H2,1H3,(H,34,35).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine?
N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine has a molecular weight of 487.53 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine is sourced from PubChem (CID 44524536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).