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

C31H25F6N3O3 — CID 44524535

IUPACN-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H24F3N3O.C2HF3O2/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;3-2(4,5)1(6)7/h2-16,33H,17-18H2,1H3,(H,34,35);(H,6,7)
InChIKeyGBVQMOZVTJGRPI-UHFFFAOYSA-N
MW601.55 g/mol
LogP7.85
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524535) has the molecular formula C31H25F6N3O3 and a molecular weight of 601.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524535
Molecular FormulaC31H25F6N3O3
Molecular Weight601.55 g/mol
Exact Mass601.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H24F3N3O.C2HF3O2/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;3-2(4,5)1(6)7/h2-16,33H,17-18H2,1H3,(H,34,35);(H,6,7)
InChIKeyGBVQMOZVTJGRPI-UHFFFAOYSA-N
XLogP7.85
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.55
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524535) is N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is GBVQMOZVTJGRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O.C2HF3O2/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;3-2(4,5)1(6)7/h2-16,33H,17-18H2,1H3,(H,34,35);(H,6,7).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 601.55 g/mol, XLogP of 7.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).