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

C34H33ClFN5O4 — CID 146609000

IUPAC2-[[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
SMILESCCn1cncc1Cn1c(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H33ClFN5O4/c1-3-40-20-37-17-24(40)18-41-29-15-22(33(42)43)7-10-28(29)38-31(41)19-39-13-11-21(12-14-39)25-5-4-6-30-32(25)45-34(2,44-30)26-9-8-23(35)16-27(26)36/h4-10,15-17,20-21H,3,11-14,18-19H2,1-2H3,(H,42,43)/t34-/m0/s1
InChIKeyWEKDLJZWMRXENF-UMSFTDKQSA-N
MW630.12 g/mol
LogP6.82
Rot. Bonds8

About 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

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 (PubChem CID 146609000) has the molecular formula C34H33ClFN5O4 and a molecular weight of 630.12 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]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[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
PubChem CID146609000
Molecular FormulaC34H33ClFN5O4
Molecular Weight630.12 g/mol
Exact Mass629.22
IUPAC Name2-[[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
SMILESCCn1cncc1Cn1c(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H33ClFN5O4/c1-3-40-20-37-17-24(40)18-41-29-15-22(33(42)43)7-10-28(29)38-31(41)19-39-13-11-21(12-14-39)25-5-4-6-30-32(25)45-34(2,44-30)26-9-8-23(35)16-27(26)36/h4-10,15-17,20-21H,3,11-14,18-19H2,1-2H3,(H,42,43)/t34-/m0/s1
InChIKeyWEKDLJZWMRXENF-UMSFTDKQSA-N
XLogP6.82
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.12
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171360912
3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 155725121
methyl 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
CID 162737703
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
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
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid
CID 155326023
lithium;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid;methane;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;tetrahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-hentriacontayne;hydroxide
CID 161364168
2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid
CID 169002348
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid
CID 174191294

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]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 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) is 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.
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]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 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 is CCn1cncc1Cn1c(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is WEKDLJZWMRXENF-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H33ClFN5O4/c1-3-40-20-37-17-24(40)18-41-29-15-22(33(42)43)7-10-28(29)38-31(41)19-39-13-11-21(12-14-39)25-5-4-6-30-32(25)45-34(2,44-30)26-9-8-23(35)16-27(26)36/h4-10,15-17,20-21H,3,11-14,18-19H2,1-2H3,(H,42,43)/t34-/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]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
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 has a molecular weight of 630.12 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 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]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).