6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)

C36H43F9N4O8 — CID 174059218

IUPAC6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2nc3c(C)cc(C4CCN(C5CCN(C6CC6)CC5)CC4)cc3n2C)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40N4O2.3C2HF3O2/c1-20-17-23(21-9-13-33(14-10-21)25-11-15-34(16-12-25)24-6-7-24)18-26-29(20)31-30(32(26)2)22-5-8-27(35-3)28(19-22)36-4;3*3-2(4,5)1(6)7/h5,8,17-19,21,24-25H,6-7,9-16H2,1-4H3;3*(H,6,7)
InChIKeyXYCWSVLMHHRIHU-UHFFFAOYSA-N
MW830.74 g/mol
LogP7.27
Rot. Bonds6

About 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)

6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 174059218) has the molecular formula C36H43F9N4O8 and a molecular weight of 830.74 g/mol. Its IUPAC name is 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)
PubChem CID174059218
Molecular FormulaC36H43F9N4O8
Molecular Weight830.74 g/mol
Exact Mass830.29
IUPAC Name6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2nc3c(C)cc(C4CCN(C5CCN(C6CC6)CC5)CC4)cc3n2C)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40N4O2.3C2HF3O2/c1-20-17-23(21-9-13-33(14-10-21)25-11-15-34(16-12-25)24-6-7-24)18-26-29(20)31-30(32(26)2)22-5-8-27(35-3)28(19-22)36-4;3*3-2(4,5)1(6)7/h5,8,17-19,21,24-25H,6-7,9-16H2,1-4H3;3*(H,6,7)
InChIKeyXYCWSVLMHHRIHU-UHFFFAOYSA-N
XLogP7.27
TPSA154.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.74
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
CID 162735807
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
CID 162735930
6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
CID 175694919
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole
CID 162736115
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridine
CID 162735603
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154438
2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine
CID 82067974
2-[2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-5-yl]acetic acid
CID 82142041
tert-butyl 4-[2-(3,4-dimethoxyphenyl)-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
CID 162735592
4-(4-methoxy-3-methylphenyl)-1-methylpiperidine
CID 143502114
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
CID 86677522

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid) (CID 174059218) is 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid) is COc1ccc(-c2nc3c(C)cc(C4CCN(C5CCN(C6CC6)CC5)CC4)cc3n2C)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is XYCWSVLMHHRIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2.3C2HF3O2/c1-20-17-23(21-9-13-33(14-10-21)25-11-15-34(16-12-25)24-6-7-24)18-26-29(20)31-30(32(26)2)22-5-8-27(35-3)28(19-22)36-4;3*3-2(4,5)1(6)7/h5,8,17-19,21,24-25H,6-7,9-16H2,1-4H3;3*(H,6,7).
What are the key properties of 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)?
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 830.74 g/mol, XLogP of 7.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 174059218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).