[2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate

C32H35F3N4O5S — CID 67757831

IUPAC[2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
SMILESCCCCc1nc2ccc(C(=O)N(C)CCCC)cc2n1Cc1ccc(-c2ccccc2OC(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C32H35F3N4O5S/c1-4-6-12-29-36-26-18-17-24(30(40)38(3)19-7-5-2)20-27(26)39(29)21-22-13-15-23(16-14-22)25-10-8-9-11-28(25)44-31(41)37-45(42,43)32(33,34)35/h8-11,13-18,20H,4-7,12,19,21H2,1-3H3,(H,37,41)
InChIKeyUJFZUHIDKIXEKJ-UHFFFAOYSA-N
MW644.72 g/mol
LogP6.90
Rot. Bonds12

About [2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate

[2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate (PubChem CID 67757831) has the molecular formula C32H35F3N4O5S and a molecular weight of 644.72 g/mol. Its IUPAC name is [2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate.

Molecular Properties

Compound Name[2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
PubChem CID67757831
Molecular FormulaC32H35F3N4O5S
Molecular Weight644.72 g/mol
Exact Mass644.23
IUPAC Name[2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
SMILESCCCCc1nc2ccc(C(=O)N(C)CCCC)cc2n1Cc1ccc(-c2ccccc2OC(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C32H35F3N4O5S/c1-4-6-12-29-36-26-18-17-24(30(40)38(3)19-7-5-2)20-27(26)39(29)21-22-13-15-23(16-14-22)25-10-8-9-11-28(25)44-31(41)37-45(42,43)32(33,34)35/h8-11,13-18,20H,4-7,12,19,21H2,1-3H3,(H,37,41)
InChIKeyUJFZUHIDKIXEKJ-UHFFFAOYSA-N
XLogP6.90
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67755778
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378
[2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67757271
[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756255
2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 54003363
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692049
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
[2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67757265
[2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate
CID 67756950
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491
[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691506
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756298

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of [2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate (CID 67757831) is [2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for [2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for [2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate is CCCCc1nc2ccc(C(=O)N(C)CCCC)cc2n1Cc1ccc(-c2ccccc2OC(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is UJFZUHIDKIXEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O5S/c1-4-6-12-29-36-26-18-17-24(30(40)38(3)19-7-5-2)20-27(26)39(29)21-22-13-15-23(16-14-22)25-10-8-9-11-28(25)44-31(41)37-45(42,43)32(33,34)35/h8-11,13-18,20H,4-7,12,19,21H2,1-3H3,(H,37,41).
What are the key properties of [2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
[2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 644.72 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 67757831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).