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

C32H27F3N6O2 — CID 44524978

IUPAC1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26N6.C2HF3O2/c1-21-7-5-12-28-29(21)34-30(33-28)25-9-6-8-24(17-25)23-15-13-22(14-16-23)18-31-19-26-20-32-36(35-26)27-10-3-2-4-11-27;3-2(4,5)1(6)7/h2-17,20,31H,18-19H2,1H3,(H,33,34);(H,6,7)
InChIKeyADGLGTGOVUAJOV-UHFFFAOYSA-N
MW584.60 g/mol
LogP6.71
Rot. Bonds7

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

1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524978) has the molecular formula C32H27F3N6O2 and a molecular weight of 584.60 g/mol. Its IUPAC name is 1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524978
Molecular FormulaC32H27F3N6O2
Molecular Weight584.60 g/mol
Exact Mass584.21
IUPAC Name1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26N6.C2HF3O2/c1-21-7-5-12-28-29(21)34-30(33-28)25-9-6-8-24(17-25)23-15-13-22(14-16-23)18-31-19-26-20-32-36(35-26)27-10-3-2-4-11-27;3-2(4,5)1(6)7/h2-17,20,31H,18-19H2,1H3,(H,33,34);(H,6,7)
InChIKeyADGLGTGOVUAJOV-UHFFFAOYSA-N
XLogP6.71
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524978) is 1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3cccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)c3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ADGLGTGOVUAJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6.C2HF3O2/c1-21-7-5-12-28-29(21)34-30(33-28)25-9-6-8-24(17-25)23-15-13-22(14-16-23)18-31-19-26-20-32-36(35-26)27-10-3-2-4-11-27;3-2(4,5)1(6)7/h2-17,20,31H,18-19H2,1H3,(H,33,34);(H,6,7).
What are the key properties of 1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 584.60 g/mol, XLogP of 6.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).