2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

C36H35ClFN5O3 — CID 169090666

IUPAC2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
SMILESCc1cnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc5c4O[C@@](C)(c4ccc(Cl)cc4F)O5)CC2)n3C[C@@H]2CCO2)nc1
InChIInChI=1S/C36H35ClFN5O3/c1-22-18-39-35(40-19-22)24-6-9-31-30(16-24)41-33(43(31)20-26-12-15-44-26)21-42-13-10-23(11-14-42)27-4-3-5-32-34(27)46-36(2,45-32)28-8-7-25(37)17-29(28)38/h3-9,16-19,23,26H,10-15,20-21H2,1-2H3/t26-,36-/m0/s1
InChIKeyMOAFAXGBLDJHEG-HOYUZMNJSA-N
MW640.16 g/mol
LogP7.41
Rot. Bonds7

About 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (PubChem CID 169090666) has the molecular formula C36H35ClFN5O3 and a molecular weight of 640.16 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.

Molecular Properties

Compound Name2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
PubChem CID169090666
Molecular FormulaC36H35ClFN5O3
Molecular Weight640.16 g/mol
Exact Mass639.24
IUPAC Name2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
SMILESCc1cnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc5c4O[C@@](C)(c4ccc(Cl)cc4F)O5)CC2)n3C[C@@H]2CCO2)nc1
InChIInChI=1S/C36H35ClFN5O3/c1-22-18-39-35(40-19-22)24-6-9-31-30(16-24)41-33(43(31)20-26-12-15-44-26)21-42-13-10-23(11-14-42)27-4-3-5-32-34(27)46-36(2,45-32)28-8-7-25(37)17-29(28)38/h3-9,16-19,23,26H,10-15,20-21H2,1-2H3/t26-,36-/m0/s1
InChIKeyMOAFAXGBLDJHEG-HOYUZMNJSA-N
XLogP7.41
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.16
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole with MolForge

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Related Compounds

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167009979
6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
CID 167011425
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole
CID 169090700
5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one
CID 167010073
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167011211
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[1-(2-methylsulfonylethyl)triazol-4-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167011382
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 175941439
2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole
CID 167011099
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide
CID 167010098
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine
CID 167010324
3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 169090423
N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide
CID 168678690

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (CID 169090666) is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.
What is the SMILES notation for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The canonical SMILES for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is Cc1cnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc5c4O[C@@](C)(c4ccc(Cl)cc4F)O5)CC2)n3C[C@@H]2CCO2)nc1.
What is the InChIKey of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The InChIKey is MOAFAXGBLDJHEG-HOYUZMNJSA-N. The full InChI is InChI=1S/C36H35ClFN5O3/c1-22-18-39-35(40-19-22)24-6-9-31-30(16-24)41-33(43(31)20-26-12-15-44-26)21-42-13-10-23(11-14-42)27-4-3-5-32-34(27)46-36(2,45-32)28-8-7-25(37)17-29(28)38/h3-9,16-19,23,26H,10-15,20-21H2,1-2H3/t26-,36-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole has a molecular weight of 640.16 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 169090666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).