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

C30H25F3N6O2S — CID 44524992

IUPAC1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(CNCc5cnn(-c6ccccc6)n5)c4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24N6S.C2HF3O2/c1-19-7-5-12-24-27(19)32-28(31-24)26-14-13-25(35-26)21-9-6-8-20(15-21)16-29-17-22-18-30-34(33-22)23-10-3-2-4-11-23;3-2(4,5)1(6)7/h2-15,18,29H,16-17H2,1H3,(H,31,32);(H,6,7)
InChIKeyLAJLZFVVULUPHR-UHFFFAOYSA-N
MW590.63 g/mol
LogP6.77
Rot. Bonds7

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

1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524992) has the molecular formula C30H25F3N6O2S and a molecular weight of 590.63 g/mol. Its IUPAC name is 1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524992
Molecular FormulaC30H25F3N6O2S
Molecular Weight590.63 g/mol
Exact Mass590.17
IUPAC Name1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(CNCc5cnn(-c6ccccc6)n5)c4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24N6S.C2HF3O2/c1-19-7-5-12-24-27(19)32-28(31-24)26-14-13-25(35-26)21-9-6-8-20(15-21)16-29-17-22-18-30-34(33-22)23-10-3-2-4-11-23;3-2(4,5)1(6)7/h2-15,18,29H,16-17H2,1H3,(H,31,32);(H,6,7)
InChIKeyLAJLZFVVULUPHR-UHFFFAOYSA-N
XLogP6.77
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524992) is 1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCc5cnn(-c6ccccc6)n5)c4)s3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LAJLZFVVULUPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6S.C2HF3O2/c1-19-7-5-12-24-27(19)32-28(31-24)26-14-13-25(35-26)21-9-6-8-20(15-21)16-29-17-22-18-30-34(33-22)23-10-3-2-4-11-23;3-2(4,5)1(6)7/h2-15,18,29H,16-17H2,1H3,(H,31,32);(H,6,7).
What are the key properties of 1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 590.63 g/mol, XLogP of 6.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).