4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid

C39H42F3N5O6S — CID 138620601

IUPAC4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccccc3)CC2)c1
InChIInChI=1S/C39H42F3N5O6S/c1-28-10-13-36(54(49,50)51)30(24-28)14-20-52-22-23-53-21-19-45-15-17-46(18-16-45)27-29-11-12-35-34(25-29)43-38(47(35)33-8-3-2-4-9-33)44-37(48)31-6-5-7-32(26-31)39(40,41)42/h2-13,24-26H,14-23,27H2,1H3,(H,43,44,48)(H,49,50,51)
InChIKeyFAVVOCMBRHCPRH-UHFFFAOYSA-N
MW765.86 g/mol
LogP6.25
Rot. Bonds15

About 4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid

4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid (PubChem CID 138620601) has the molecular formula C39H42F3N5O6S and a molecular weight of 765.86 g/mol. Its IUPAC name is 4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid
PubChem CID138620601
Molecular FormulaC39H42F3N5O6S
Molecular Weight765.86 g/mol
Exact Mass765.28
IUPAC Name4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccccc3)CC2)c1
InChIInChI=1S/C39H42F3N5O6S/c1-28-10-13-36(54(49,50)51)30(24-28)14-20-52-22-23-53-21-19-45-15-17-46(18-16-45)27-29-11-12-35-34(25-29)43-38(47(35)33-8-3-2-4-9-33)44-37(48)31-6-5-7-32(26-31)39(40,41)42/h2-13,24-26H,14-23,27H2,1H3,(H,43,44,48)(H,49,50,51)
InChIKeyFAVVOCMBRHCPRH-UHFFFAOYSA-N
XLogP6.25
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.86
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 162187600
N-[1-(3-aminophenyl)-5-ethylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118118132
ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 177054832
N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138656810
N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(4-hydroxycyclohexyl)-5-(2-piperidin-1-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[7-hydroxy-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 160647360
N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138657144
N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72699742
ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 138657003
N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138620549
3-(fluoromethyl)-N-[1-(3-fluorophenyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide
CID 70947971
(2-amino-1-phenylbenzimidazol-5-yl)methanol;methane;methyl 4-aminobutanoate;N-[5-[(2-oxopyrrolidin-1-yl)methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid;3-(trifluoromethyl)benzoic acid;hydrochloride
CID 159046021
4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid
CID 54384107

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid (CID 138620601) is 4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccccc3)CC2)c1.
What is the InChIKey of 4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid?
The InChIKey is FAVVOCMBRHCPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N5O6S/c1-28-10-13-36(54(49,50)51)30(24-28)14-20-52-22-23-53-21-19-45-15-17-46(18-16-45)27-29-11-12-35-34(25-29)43-38(47(35)33-8-3-2-4-9-33)44-37(48)31-6-5-7-32(26-31)39(40,41)42/h2-13,24-26H,14-23,27H2,1H3,(H,43,44,48)(H,49,50,51).
What are the key properties of 4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid?
4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid has a molecular weight of 765.86 g/mol, XLogP of 6.25, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid is sourced from PubChem (CID 138620601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).