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

C30H26F3N3O4S — CID 44524212

IUPAC1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(CNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25N3O2S.C2HF3O2/c1-34(32,33)25-15-11-21(12-16-25)19-29-18-20-9-13-22(14-10-20)23-5-4-6-24(17-23)28-30-26-7-2-3-8-27(26)31-28;3-2(4,5)1(6)7/h2-17,29H,18-19H2,1H3,(H,30,31);(H,6,7)
InChIKeyWVYOWTGFQWOGOO-UHFFFAOYSA-N
MW581.62 g/mol
LogP6.22
Rot. Bonds7

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

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524212) has the molecular formula C30H26F3N3O4S and a molecular weight of 581.62 g/mol. Its IUPAC name is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524212
Molecular FormulaC30H26F3N3O4S
Molecular Weight581.62 g/mol
Exact Mass581.16
IUPAC Name1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(CNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25N3O2S.C2HF3O2/c1-34(32,33)25-15-11-21(12-16-25)19-29-18-20-9-13-22(14-10-20)23-5-4-6-24(17-23)28-30-26-7-2-3-8-27(26)31-28;3-2(4,5)1(6)7/h2-17,29H,18-19H2,1H3,(H,30,31);(H,6,7)
InChIKeyWVYOWTGFQWOGOO-UHFFFAOYSA-N
XLogP6.22
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524212) is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(CNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is WVYOWTGFQWOGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S.C2HF3O2/c1-34(32,33)25-15-11-21(12-16-25)19-29-18-20-9-13-22(14-10-20)23-5-4-6-24(17-23)28-30-26-7-2-3-8-27(26)31-28;3-2(4,5)1(6)7/h2-17,29H,18-19H2,1H3,(H,30,31);(H,6,7).
What are the key properties of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 581.62 g/mol, XLogP of 6.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).