3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C28H23F3N4O3 — CID 44529270

IUPAC3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nc(-c3cc(-c4ccc(OCc5ccccc5)cc4)cnc3N)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N4O.C2HF3O2/c1-17-7-12-23-24(13-17)30-26(29-23)22-14-20(15-28-25(22)27)19-8-10-21(11-9-19)31-16-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-15H,16H2,1H3,(H2,27,28)(H,29,30);(H,6,7)
InChIKeyUBBPRXBDVVMUDK-UHFFFAOYSA-N
MW520.51 g/mol
LogP6.39
Rot. Bonds5

About 3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid

3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44529270) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is 3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44529270
Molecular FormulaC28H23F3N4O3
Molecular Weight520.51 g/mol
Exact Mass520.17
IUPAC Name3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nc(-c3cc(-c4ccc(OCc5ccccc5)cc4)cnc3N)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N4O.C2HF3O2/c1-17-7-12-23-24(13-17)30-26(29-23)22-14-20(15-28-25(22)27)19-8-10-21(11-9-19)31-16-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-15H,16H2,1H3,(H2,27,28)(H,29,30);(H,6,7)
InChIKeyUBBPRXBDVVMUDK-UHFFFAOYSA-N
XLogP6.39
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 44529270) is 3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid is Cc1ccc2nc(-c3cc(-c4ccc(OCc5ccccc5)cc4)cnc3N)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UBBPRXBDVVMUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O.C2HF3O2/c1-17-7-12-23-24(13-17)30-26(29-23)22-14-20(15-28-25(22)27)19-8-10-21(11-9-19)31-16-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-15H,16H2,1H3,(H2,27,28)(H,29,30);(H,6,7).
What are the key properties of 3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 520.51 g/mol, XLogP of 6.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1H-benzimidazol-2-yl)-5-(4-phenylmethoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).