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

C34H32ClF3N6O3 — CID 167011099

IUPAC2-[[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
SMILESCC1(c2ccc(Cl)cc2)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)ccc5n4CC4CCO4)CC3)c2O1
InChIInChI=1S/C34H32ClF3N6O3/c1-33(22-6-8-23(35)9-7-22)46-28-4-2-3-25(30(28)47-33)20-11-14-43(15-12-20)19-29-39-26-17-21(31-40-32(42-41-31)34(36,37)38)5-10-27(26)44(29)18-24-13-16-45-24/h2-10,17,20,24H,11-16,18-19H2,1H3,(H,40,41,42)
InChIKeyDLTRNNHDSGSROU-UHFFFAOYSA-N
MW665.12 g/mol
LogP7.31
Rot. Bonds7

About 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

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 (PubChem CID 167011099) has the molecular formula C34H32ClF3N6O3 and a molecular weight of 665.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID167011099
Molecular FormulaC34H32ClF3N6O3
Molecular Weight665.12 g/mol
Exact Mass664.22
IUPAC Name2-[[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
SMILESCC1(c2ccc(Cl)cc2)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)ccc5n4CC4CCO4)CC3)c2O1
InChIInChI=1S/C34H32ClF3N6O3/c1-33(22-6-8-23(35)9-7-22)46-28-4-2-3-25(30(28)47-33)20-11-14-43(15-12-20)19-29-39-26-17-21(31-40-32(42-41-31)34(36,37)38)5-10-27(26)44(29)18-24-13-16-45-24/h2-10,17,20,24H,11-16,18-19H2,1H3,(H,40,41,42)
InChIKeyDLTRNNHDSGSROU-UHFFFAOYSA-N
XLogP7.31
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.12
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile
CID 167009952
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
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
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
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
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-[(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-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
CID 176849346
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-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 169090796
3-fluoro-4-[2-methyl-4-[1-[[7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 167011323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(c2ccc(Cl)cc2)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)ccc5n4CC4CCO4)CC3)c2O1.
What is the InChIKey of 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?
The InChIKey is DLTRNNHDSGSROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N6O3/c1-33(22-6-8-23(35)9-7-22)46-28-4-2-3-25(30(28)47-33)20-11-14-43(15-12-20)19-29-39-26-17-21(31-40-32(42-41-31)34(36,37)38)5-10-27(26)44(29)18-24-13-16-45-24/h2-10,17,20,24H,11-16,18-19H2,1H3,(H,40,41,42).
What are the key properties of 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?
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 has a molecular weight of 665.12 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167011099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).