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

C28H24F3N3O2S — CID 44524505

IUPACN-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(CNCc5ccccc5)cc4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N3S.C2HF3O2/c1-18-6-5-9-22-25(18)29-26(28-22)24-15-14-23(30-24)21-12-10-20(11-13-21)17-27-16-19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-15,27H,16-17H2,1H3,(H,28,29);(H,6,7)
InChIKeyJOZPWMHMPAKIIQ-UHFFFAOYSA-N
MW523.58 g/mol
LogP7.19
Rot. Bonds6

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

N-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524505) has the molecular formula C28H24F3N3O2S and a molecular weight of 523.58 g/mol. Its IUPAC name is N-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID44524505
Molecular FormulaC28H24F3N3O2S
Molecular Weight523.58 g/mol
Exact Mass523.15
IUPAC NameN-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(CNCc5ccccc5)cc4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N3S.C2HF3O2/c1-18-6-5-9-22-25(18)29-26(28-22)24-15-14-23(30-24)21-12-10-20(11-13-21)17-27-16-19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-15,27H,16-17H2,1H3,(H,28,29);(H,6,7)
InChIKeyJOZPWMHMPAKIIQ-UHFFFAOYSA-N
XLogP7.19
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid (CID 44524505) is N-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4ccc(CNCc5ccccc5)cc4)s3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JOZPWMHMPAKIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3S.C2HF3O2/c1-18-6-5-9-22-25(18)29-26(28-22)24-15-14-23(30-24)21-12-10-20(11-13-21)17-27-16-19-7-3-2-4-8-19;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-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid?
N-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 523.58 g/mol, XLogP of 7.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).