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

C31H28F3N3O4S — CID 44524214

IUPACN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(CCNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H27N3O2S.C2HF3O2/c1-35(33,34)26-15-11-21(12-16-26)17-18-30-20-22-9-13-23(14-10-22)24-5-4-6-25(19-24)29-31-27-7-2-3-8-28(27)32-29;3-2(4,5)1(6)7/h2-16,19,30H,17-18,20H2,1H3,(H,31,32);(H,6,7)
InChIKeyMYHSKDQHAPRIJB-UHFFFAOYSA-N
MW595.64 g/mol
LogP6.27
Rot. Bonds8

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

N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524214) has the molecular formula C31H28F3N3O4S and a molecular weight of 595.64 g/mol. Its IUPAC name is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID44524214
Molecular FormulaC31H28F3N3O4S
Molecular Weight595.64 g/mol
Exact Mass595.18
IUPAC NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(CCNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H27N3O2S.C2HF3O2/c1-35(33,34)26-15-11-21(12-16-26)17-18-30-20-22-9-13-23(14-10-22)24-5-4-6-25(19-24)29-31-27-7-2-3-8-28(27)32-29;3-2(4,5)1(6)7/h2-16,19,30H,17-18,20H2,1H3,(H,31,32);(H,6,7)
InChIKeyMYHSKDQHAPRIJB-UHFFFAOYSA-N
XLogP6.27
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid (CID 44524214) is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(CCNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is MYHSKDQHAPRIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2S.C2HF3O2/c1-35(33,34)26-15-11-21(12-16-26)17-18-30-20-22-9-13-23(14-10-22)24-5-4-6-25(19-24)29-31-27-7-2-3-8-28(27)32-29;3-2(4,5)1(6)7/h2-16,19,30H,17-18,20H2,1H3,(H,31,32);(H,6,7).
What are the key properties of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 595.64 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(4-methylsulfonylphenyl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).