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

C36H38ClFN6O5S — CID 167011382

IUPAC2-[[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
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6cn(CCS(C)(=O)=O)nn6)ccc5n4C[C@@H]4CCO4)CC3)c2O1
InChIInChI=1S/C36H38ClFN6O5S/c1-36(28-8-7-25(37)19-29(28)38)48-33-5-3-4-27(35(33)49-36)23-10-13-42(14-11-23)22-34-39-30-18-24(6-9-32(30)44(34)20-26-12-16-47-26)31-21-43(41-40-31)15-17-50(2,45)46/h3-9,18-19,21,23,26H,10-17,20,22H2,1-2H3/t26-,36?/m0/s1
InChIKeyVUPIGLSRSUVKPT-FDLYHPRCSA-N
MW721.26 g/mol
LogP5.94
Rot. Bonds10

About 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

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 (PubChem CID 167011382) has the molecular formula C36H38ClFN6O5S and a molecular weight of 721.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID167011382
Molecular FormulaC36H38ClFN6O5S
Molecular Weight721.26 g/mol
Exact Mass720.23
IUPAC Name2-[[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
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6cn(CCS(C)(=O)=O)nn6)ccc5n4C[C@@H]4CCO4)CC3)c2O1
InChIInChI=1S/C36H38ClFN6O5S/c1-36(28-8-7-25(37)19-29(28)38)48-33-5-3-4-27(35(33)49-36)23-10-13-42(14-11-23)22-34-39-30-18-24(6-9-32(30)44(34)20-26-12-16-47-26)31-21-43(41-40-31)15-17-50(2,45)46/h3-9,18-19,21,23,26H,10-17,20,22H2,1-2H3/t26-,36?/m0/s1
InChIKeyVUPIGLSRSUVKPT-FDLYHPRCSA-N
XLogP5.94
TPSA113.60 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.26
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167009979
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
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
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-[(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
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
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazine-3-carbonitrile
CID 170428383
7-chloro-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-methyl-2H-indazole-5-carboxamide
CID 168678693
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6cn(CCS(C)(=O)=O)nn6)ccc5n4C[C@@H]4CCO4)CC3)c2O1.
What is the InChIKey of 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?
The InChIKey is VUPIGLSRSUVKPT-FDLYHPRCSA-N. The full InChI is InChI=1S/C36H38ClFN6O5S/c1-36(28-8-7-25(37)19-29(28)38)48-33-5-3-4-27(35(33)49-36)23-10-13-42(14-11-23)22-34-39-30-18-24(6-9-32(30)44(34)20-26-12-16-47-26)31-21-43(41-40-31)15-17-50(2,45)46/h3-9,18-19,21,23,26H,10-17,20,22H2,1-2H3/t26-,36?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 721.26 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167011382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).