6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate

C38H41BrF6N6O5 — CID 158713016

IUPAC6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(-c2ccc3nc(C4CC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O.FC(F)(F)OCCn1c(C2CC2)nc2ccc(Br)cc21
InChIInChI=1S/C25H29F3N4O4.C13H12BrF3N2O/c1-24(2,3)36-23(34)31(5)20-13-17(14-30(4)22(20)33)16-8-9-18-19(12-16)32(10-11-35-25(26,27)28)21(29-18)15-6-7-15;14-9-3-4-10-11(7-9)19(5-6-20-13(15,16)17)12(18-10)8-1-2-8/h8-9,12-15H,6-7,10-11H2,1-5H3;3-4,7-8H,1-2,5-6H2
InChIKeyIIYRJDJBDLERBT-UHFFFAOYSA-N
MW855.67 g/mol
LogP9.40
Rot. Bonds10

About 6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate

6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate (PubChem CID 158713016) has the molecular formula C38H41BrF6N6O5 and a molecular weight of 855.67 g/mol. Its IUPAC name is 6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Name6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate
PubChem CID158713016
Molecular FormulaC38H41BrF6N6O5
Molecular Weight855.67 g/mol
Exact Mass854.22
IUPAC Name6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(-c2ccc3nc(C4CC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O.FC(F)(F)OCCn1c(C2CC2)nc2ccc(Br)cc21
InChIInChI=1S/C25H29F3N4O4.C13H12BrF3N2O/c1-24(2,3)36-23(34)31(5)20-13-17(14-30(4)22(20)33)16-8-9-18-19(12-16)32(10-11-35-25(26,27)28)21(29-18)15-6-7-15;14-9-3-4-10-11(7-9)19(5-6-20-13(15,16)17)12(18-10)8-1-2-8/h8-9,12-15H,6-7,10-11H2,1-5H3;3-4,7-8H,1-2,5-6H2
InChIKeyIIYRJDJBDLERBT-UHFFFAOYSA-N
XLogP9.40
TPSA105.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.67
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate?
The IUPAC name of 6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate (CID 158713016) is 6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for 6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate?
The canonical SMILES for 6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(-c2ccc3nc(C4CC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O.FC(F)(F)OCCn1c(C2CC2)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate?
The InChIKey is IIYRJDJBDLERBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4.C13H12BrF3N2O/c1-24(2,3)36-23(34)31(5)20-13-17(14-30(4)22(20)33)16-8-9-18-19(12-16)32(10-11-35-25(26,27)28)21(29-18)15-6-7-15;14-9-3-4-10-11(7-9)19(5-6-20-13(15,16)17)12(18-10)8-1-2-8/h8-9,12-15H,6-7,10-11H2,1-5H3;3-4,7-8H,1-2,5-6H2.
What are the key properties of 6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate?
6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate has a molecular weight of 855.67 g/mol, XLogP of 9.40, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 158713016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).