2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole

C32H32ClFN6O2 — CID 175909012

IUPAC2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole
SMILESCCn1nncc1Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccccc21
InChIInChI=1S/C32H32ClFN6O2/c1-3-40-23(18-35-37-40)19-39-28-9-5-4-8-27(28)36-30(39)20-38-15-13-21(14-16-38)24-7-6-10-29-31(24)42-32(2,41-29)25-12-11-22(33)17-26(25)34/h4-12,17-18,21H,3,13-16,19-20H2,1-2H3
InChIKeyBLAVLSWSMXABGG-UHFFFAOYSA-N
MW587.10 g/mol
LogP6.51
Rot. Bonds7

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole (PubChem CID 175909012) has the molecular formula C32H32ClFN6O2 and a molecular weight of 587.10 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole
PubChem CID175909012
Molecular FormulaC32H32ClFN6O2
Molecular Weight587.10 g/mol
Exact Mass586.23
IUPAC Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole
SMILESCCn1nncc1Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccccc21
InChIInChI=1S/C32H32ClFN6O2/c1-3-40-23(18-35-37-40)19-39-28-9-5-4-8-27(28)36-30(39)20-38-15-13-21(14-16-38)24-7-6-10-29-31(24)42-32(2,41-29)25-12-11-22(33)17-26(25)34/h4-12,17-18,21H,3,13-16,19-20H2,1-2H3
InChIKeyBLAVLSWSMXABGG-UHFFFAOYSA-N
XLogP6.51
TPSA70.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.10
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 146609000
azanium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methane
CID 162053982
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-[(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]-3-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid
CID 146609169
4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid
CID 155725099
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate
CID 146609018
5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine
CID 175203802
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-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167009979
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid
CID 146609094
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

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]-1-[(3-ethyltriazol-4-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]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole (CID 175909012) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-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]-1-[(3-ethyltriazol-4-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]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole is CCn1nncc1Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccccc21.
What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole?
The InChIKey is BLAVLSWSMXABGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O2/c1-3-40-23(18-35-37-40)19-39-28-9-5-4-8-27(28)36-30(39)20-38-15-13-21(14-16-38)24-7-6-10-29-31(24)42-32(2,41-29)25-12-11-22(33)17-26(25)34/h4-12,17-18,21H,3,13-16,19-20H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole?
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole has a molecular weight of 587.10 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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]-1-[(3-ethyltriazol-4-yl)methyl]benzimidazole is sourced from PubChem (CID 175909012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).