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

C31H24F3N5O2S — CID 44524186

IUPAC1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CNCc3ccc(-c4csnn4)cc3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C29H23N5S.C2HF3O2/c1-2-7-27-26(6-1)31-29(32-27)25-5-3-4-24(16-25)22-12-8-20(9-13-22)17-30-18-21-10-14-23(15-11-21)28-19-35-34-33-28;3-2(4,5)1(6)7/h1-16,19,30H,17-18H2,(H,31,32);(H,6,7)
InChIKeyVMZWVVZCJNKLPU-UHFFFAOYSA-N
MW587.63 g/mol
LogP7.34
Rot. Bonds7

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

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524186) has the molecular formula C31H24F3N5O2S and a molecular weight of 587.63 g/mol. Its IUPAC name is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524186
Molecular FormulaC31H24F3N5O2S
Molecular Weight587.63 g/mol
Exact Mass587.16
IUPAC Name1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CNCc3ccc(-c4csnn4)cc3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C29H23N5S.C2HF3O2/c1-2-7-27-26(6-1)31-29(32-27)25-5-3-4-24(16-25)22-12-8-20(9-13-22)17-30-18-21-10-14-23(15-11-21)28-19-35-34-33-28;3-2(4,5)1(6)7/h1-16,19,30H,17-18H2,(H,31,32);(H,6,7)
InChIKeyVMZWVVZCJNKLPU-UHFFFAOYSA-N
XLogP7.34
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524186) is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2ccc(CNCc3ccc(-c4csnn4)cc3)cc2)cc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is VMZWVVZCJNKLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5S.C2HF3O2/c1-2-7-27-26(6-1)31-29(32-27)25-5-3-4-24(16-25)22-12-8-20(9-13-22)17-30-18-21-10-14-23(15-11-21)28-19-35-34-33-28;3-2(4,5)1(6)7/h1-16,19,30H,17-18H2,(H,31,32);(H,6,7).
What are the key properties of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 587.63 g/mol, XLogP of 7.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).