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

C24H24F3N3O2S — CID 44524573

IUPACN-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(CNC(C)C)c4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3S.C2HF3O2/c1-14(2)23-13-16-7-5-8-17(12-16)19-10-11-20(26-19)22-24-18-9-4-6-15(3)21(18)25-22;3-2(4,5)1(6)7/h4-12,14,23H,13H2,1-3H3,(H,24,25);(H,6,7)
InChIKeyFUMIBOMCLQVXGZ-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.40
Rot. Bonds5

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

N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44524573) has the molecular formula C24H24F3N3O2S and a molecular weight of 475.54 g/mol. Its IUPAC name is N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44524573
Molecular FormulaC24H24F3N3O2S
Molecular Weight475.54 g/mol
Exact Mass475.15
IUPAC NameN-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(CNC(C)C)c4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3S.C2HF3O2/c1-14(2)23-13-16-7-5-8-17(12-16)19-10-11-20(26-19)22-24-18-9-4-6-15(3)21(18)25-22;3-2(4,5)1(6)7/h4-12,14,23H,13H2,1-3H3,(H,24,25);(H,6,7)
InChIKeyFUMIBOMCLQVXGZ-UHFFFAOYSA-N
XLogP6.40
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 44524573) is N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNC(C)C)c4)s3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FUMIBOMCLQVXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S.C2HF3O2/c1-14(2)23-13-16-7-5-8-17(12-16)19-10-11-20(26-19)22-24-18-9-4-6-15(3)21(18)25-22;3-2(4,5)1(6)7/h4-12,14,23H,13H2,1-3H3,(H,24,25);(H,6,7).
What are the key properties of N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 475.54 g/mol, XLogP of 6.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).