[2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate

C27H23F3N4O4S — CID 67757271

IUPAC[2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
SMILESCCCCc1nc2cccc(C#N)c2n1Cc1ccc(-c2ccccc2OC(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H23F3N4O4S/c1-2-3-11-24-32-22-9-6-7-20(16-31)25(22)34(24)17-18-12-14-19(15-13-18)21-8-4-5-10-23(21)38-26(35)33-39(36,37)27(28,29)30/h4-10,12-15H,2-3,11,17H2,1H3,(H,33,35)
InChIKeyJNIBEJUNAKYUIO-UHFFFAOYSA-N
MW556.57 g/mol
LogP5.90
Rot. Bonds8

About [2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate

[2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate (PubChem CID 67757271) has the molecular formula C27H23F3N4O4S and a molecular weight of 556.57 g/mol. Its IUPAC name is [2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate.

Molecular Properties

Compound Name[2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
PubChem CID67757271
Molecular FormulaC27H23F3N4O4S
Molecular Weight556.57 g/mol
Exact Mass556.14
IUPAC Name[2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
SMILESCCCCc1nc2cccc(C#N)c2n1Cc1ccc(-c2ccccc2OC(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H23F3N4O4S/c1-2-3-11-24-32-22-9-6-7-20(16-31)25(22)34(24)17-18-12-14-19(15-13-18)21-8-4-5-10-23(21)38-26(35)33-39(36,37)27(28,29)30/h4-10,12-15H,2-3,11,17H2,1H3,(H,33,35)
InChIKeyJNIBEJUNAKYUIO-UHFFFAOYSA-N
XLogP5.90
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756298
[2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67757831
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67755778
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
[2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756161
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetic acid
CID 11743965
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10385241
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756255
2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10413651

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of [2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate (CID 67757271) is [2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for [2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for [2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate is CCCCc1nc2cccc(C#N)c2n1Cc1ccc(-c2ccccc2OC(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is JNIBEJUNAKYUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4S/c1-2-3-11-24-32-22-9-6-7-20(16-31)25(22)34(24)17-18-12-14-19(15-13-18)21-8-4-5-10-23(21)38-26(35)33-39(36,37)27(28,29)30/h4-10,12-15H,2-3,11,17H2,1H3,(H,33,35).
What are the key properties of [2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
[2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 556.57 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 67757271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).