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

C27H22F3N3O2S — CID 44524517

IUPACN-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CNCc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)cc1
InChIInChI=1S/C25H21N3S.C2HF3O2/c1-2-7-18(8-3-1)15-26-16-19-9-6-10-20(13-19)21-14-24(29-17-21)25-27-22-11-4-5-12-23(22)28-25;3-2(4,5)1(6)7/h1-14,17,26H,15-16H2,(H,27,28);(H,6,7)
InChIKeyRBQJDPLRZPMBAI-UHFFFAOYSA-N
MW509.55 g/mol
LogP6.88
Rot. Bonds6

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

N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524517) has the molecular formula C27H22F3N3O2S and a molecular weight of 509.55 g/mol. Its IUPAC name is N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID44524517
Molecular FormulaC27H22F3N3O2S
Molecular Weight509.55 g/mol
Exact Mass509.14
IUPAC NameN-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CNCc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)cc1
InChIInChI=1S/C25H21N3S.C2HF3O2/c1-2-7-18(8-3-1)15-26-16-19-9-6-10-20(13-19)21-14-24(29-17-21)25-27-22-11-4-5-12-23(22)28-25;3-2(4,5)1(6)7/h1-14,17,26H,15-16H2,(H,27,28);(H,6,7)
InChIKeyRBQJDPLRZPMBAI-UHFFFAOYSA-N
XLogP6.88
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid (CID 44524517) is N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CNCc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)cc1.
What is the InChIKey of N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is RBQJDPLRZPMBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3S.C2HF3O2/c1-2-7-18(8-3-1)15-26-16-19-9-6-10-20(13-19)21-14-24(29-17-21)25-27-22-11-4-5-12-23(22)28-25;3-2(4,5)1(6)7/h1-14,17,26H,15-16H2,(H,27,28);(H,6,7).
What are the key properties of N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid?
N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 509.55 g/mol, XLogP of 6.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).