1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid

C31H25F6N3O4S — CID 44524852

IUPAC1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(CNCc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H24F3N3O2S.C2HF3O2/c1-38(36,37)25-12-5-19(6-13-25)17-33-18-20-3-2-4-23(15-20)21-7-9-22(10-8-21)28-34-26-14-11-24(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)
InChIKeyKOYOQQJEEHZFQG-UHFFFAOYSA-N
MW649.61 g/mol
LogP7.24
Rot. Bonds7

About 1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid

1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524852) has the molecular formula C31H25F6N3O4S and a molecular weight of 649.61 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524852
Molecular FormulaC31H25F6N3O4S
Molecular Weight649.61 g/mol
Exact Mass649.15
IUPAC Name1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(CNCc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H24F3N3O2S.C2HF3O2/c1-38(36,37)25-12-5-19(6-13-25)17-33-18-20-3-2-4-23(15-20)21-7-9-22(10-8-21)28-34-26-14-11-24(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)
InChIKeyKOYOQQJEEHZFQG-UHFFFAOYSA-N
XLogP7.24
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.61
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524852) is 1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(CNCc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is KOYOQQJEEHZFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O2S.C2HF3O2/c1-38(36,37)25-12-5-19(6-13-25)17-33-18-20-3-2-4-23(15-20)21-7-9-22(10-8-21)28-34-26-14-11-24(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 1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 649.61 g/mol, XLogP of 7.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).