ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate

C29H29F3N4O5S — CID 54497132

IUPACethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate
SMILESCCCCc1nc2ccc(NC(=O)OCC)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C29H29F3N4O5S/c1-3-5-10-26-34-24-16-15-21(33-28(38)41-4-2)17-25(24)36(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27(37)35-42(39,40)29(30,31)32/h6-9,11-17H,3-5,10,18H2,1-2H3,(H,33,38)(H,35,37)
InChIKeyXZWRWQAQDZGOQT-UHFFFAOYSA-N
MW602.64 g/mol
LogP6.24
Rot. Bonds10

About ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate

ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate (PubChem CID 54497132) has the molecular formula C29H29F3N4O5S and a molecular weight of 602.64 g/mol. Its IUPAC name is ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate
PubChem CID54497132
Molecular FormulaC29H29F3N4O5S
Molecular Weight602.64 g/mol
Exact Mass602.18
IUPAC Nameethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate
SMILESCCCCc1nc2ccc(NC(=O)OCC)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C29H29F3N4O5S/c1-3-5-10-26-34-24-16-15-21(33-28(38)41-4-2)17-25(24)36(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27(37)35-42(39,40)29(30,31)32/h6-9,11-17H,3-5,10,18H2,1-2H3,(H,33,38)(H,35,37)
InChIKeyXZWRWQAQDZGOQT-UHFFFAOYSA-N
XLogP6.24
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate?
The IUPAC name of ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate (CID 54497132) is ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate is CCCCc1nc2ccc(NC(=O)OCC)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate?
The InChIKey is XZWRWQAQDZGOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O5S/c1-3-5-10-26-34-24-16-15-21(33-28(38)41-4-2)17-25(24)36(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27(37)35-42(39,40)29(30,31)32/h6-9,11-17H,3-5,10,18H2,1-2H3,(H,33,38)(H,35,37).
What are the key properties of ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate?
ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate has a molecular weight of 602.64 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-butyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamate is sourced from PubChem (CID 54497132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).