2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid

C27H28F3N5O2 — CID 45480821

IUPAC2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2Cc1nccn1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N5.C2HF3O2/c1-18-27-23-9-5-6-10-24(23)30(18)22-15-20-11-12-21(16-22)29(20)17-25-26-13-14-28(25)19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-10,13-14,20-22H,11-12,15-17H2,1H3;(H,6,7)
InChIKeyFOMNIDVCOLACTI-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.53
Rot. Bonds4

About 2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid

2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 45480821) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID45480821
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2Cc1nccn1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N5.C2HF3O2/c1-18-27-23-9-5-6-10-24(23)30(18)22-15-20-11-12-21(16-22)29(20)17-25-26-13-14-28(25)19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-10,13-14,20-22H,11-12,15-17H2,1H3;(H,6,7)
InChIKeyFOMNIDVCOLACTI-UHFFFAOYSA-N
XLogP5.53
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid (CID 45480821) is 2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid is Cc1nc2ccccc2n1C1CC2CCC(C1)N2Cc1nccn1-c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is FOMNIDVCOLACTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5.C2HF3O2/c1-18-27-23-9-5-6-10-24(23)30(18)22-15-20-11-12-21(16-22)29(20)17-25-26-13-14-28(25)19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-10,13-14,20-22H,11-12,15-17H2,1H3;(H,6,7).
What are the key properties of 2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid?
2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 511.55 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[8-[(1-phenylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45480821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).