N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid

C28H24F3N3O3S — CID 44524553

IUPACN-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N3OS.C2HF3O2/c1-30-21-11-9-18(10-12-21)16-27-17-19-5-4-6-20(15-19)24-13-14-25(31-24)26-28-22-7-2-3-8-23(22)29-26;3-2(4,5)1(6)7/h2-15,27H,16-17H2,1H3,(H,28,29);(H,6,7)
InChIKeyHVCWHKQHCLEGOD-UHFFFAOYSA-N
MW539.58 g/mol
LogP6.89
Rot. Bonds7

About N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid

N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524553) has the molecular formula C28H24F3N3O3S and a molecular weight of 539.58 g/mol. Its IUPAC name is N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524553
Molecular FormulaC28H24F3N3O3S
Molecular Weight539.58 g/mol
Exact Mass539.15
IUPAC NameN-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N3OS.C2HF3O2/c1-30-21-11-9-18(10-12-21)16-27-17-19-5-4-6-20(15-19)24-13-14-25(31-24)26-28-22-7-2-3-8-23(22)29-26;3-2(4,5)1(6)7/h2-15,27H,16-17H2,1H3,(H,28,29);(H,6,7)
InChIKeyHVCWHKQHCLEGOD-UHFFFAOYSA-N
XLogP6.89
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid (CID 44524553) is N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CNCc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is HVCWHKQHCLEGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS.C2HF3O2/c1-30-21-11-9-18(10-12-21)16-27-17-19-5-4-6-20(15-19)24-13-14-25(31-24)26-28-22-7-2-3-8-23(22)29-26;3-2(4,5)1(6)7/h2-15,27H,16-17H2,1H3,(H,28,29);(H,6,7).
What are the key properties of N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 539.58 g/mol, XLogP of 6.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).