1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid

C28H21F6N3O2S — CID 44524503

IUPAC1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4cccc(CNCc5ccccc5)c4)s3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H20F3N3S.C2HF3O2/c27-26(28,29)20-9-10-21-22(14-20)32-25(31-21)24-12-11-23(33-24)19-8-4-7-18(13-19)16-30-15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-14,30H,15-16H2,(H,31,32);(H,6,7)
InChIKeyDBYFFIRCGBRIFT-UHFFFAOYSA-N
MW577.55 g/mol
LogP7.90
Rot. Bonds6

About 1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid

1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524503) has the molecular formula C28H21F6N3O2S and a molecular weight of 577.55 g/mol. Its IUPAC name is 1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524503
Molecular FormulaC28H21F6N3O2S
Molecular Weight577.55 g/mol
Exact Mass577.13
IUPAC Name1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4cccc(CNCc5ccccc5)c4)s3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H20F3N3S.C2HF3O2/c27-26(28,29)20-9-10-21-22(14-20)32-25(31-21)24-12-11-23(33-24)19-8-4-7-18(13-19)16-30-15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-14,30H,15-16H2,(H,31,32);(H,6,7)
InChIKeyDBYFFIRCGBRIFT-UHFFFAOYSA-N
XLogP7.90
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.55
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524503) is 1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc2nc(-c3ccc(-c4cccc(CNCc5ccccc5)c4)s3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is DBYFFIRCGBRIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3S.C2HF3O2/c27-26(28,29)20-9-10-21-22(14-20)32-25(31-21)24-12-11-23(33-24)19-8-4-7-18(13-19)16-30-15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-14,30H,15-16H2,(H,31,32);(H,6,7).
What are the key properties of 1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 577.55 g/mol, XLogP of 7.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).