2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole

C21H23F2N3 — CID 69245438

IUPAC2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole
SMILESC[C@H]1CN(Cc2nc3ccccc3n2C)CC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3/c1-14-12-26(10-9-16(14)15-7-8-17(22)18(23)11-15)13-21-24-19-5-3-4-6-20(19)25(21)2/h3-8,11,14,16H,9-10,12-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyOMVVUQYWINJULS-GOEBONIOSA-N
MW355.43 g/mol
LogP4.48
Rot. Bonds3

About 2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole

2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole (PubChem CID 69245438) has the molecular formula C21H23F2N3 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole
PubChem CID69245438
Molecular FormulaC21H23F2N3
Molecular Weight355.43 g/mol
Exact Mass355.19
IUPAC Name2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole
SMILESC[C@H]1CN(Cc2nc3ccccc3n2C)CC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3/c1-14-12-26(10-9-16(14)15-7-8-17(22)18(23)11-15)13-21-24-19-5-3-4-6-20(19)25(21)2/h3-8,11,14,16H,9-10,12-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyOMVVUQYWINJULS-GOEBONIOSA-N
XLogP4.48
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
2-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1-methylbenzimidazole
CID 75615874
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole
CID 24849789
1-methyl-2-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzimidazole
CID 125023444
(2S,6R)-2,6-dimethyl-4-[3-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]phenyl]morpholine
CID 24815515
1-methyl-2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]benzimidazole
CID 95845112
(4-chlorophenyl)-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 45226307
1-methyl-2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]benzimidazole
CID 71926955
2-[[4-(2-methoxyphenyl)-3-methylpiperidin-1-yl]methyl]-3-methylimidazo[4,5-b]pyridine
CID 25008791
2-[[4-(2-methoxyphenyl)-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
CID 25008792
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474
[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 124813623

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole?
The IUPAC name of 2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole (CID 69245438) is 2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole is C[C@H]1CN(Cc2nc3ccccc3n2C)CC[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole?
The InChIKey is OMVVUQYWINJULS-GOEBONIOSA-N. The full InChI is InChI=1S/C21H23F2N3/c1-14-12-26(10-9-16(14)15-7-8-17(22)18(23)11-15)13-21-24-19-5-3-4-6-20(19)25(21)2/h3-8,11,14,16H,9-10,12-13H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole?
2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole has a molecular weight of 355.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl]methyl]-1-methylbenzimidazole is sourced from PubChem (CID 69245438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).