3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide

C29H30BrF3N4O4S — CID 10258895

IUPAC3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide
SMILESCCc1nc(C2CC2)c(C(=O)NCC(C)C)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C29H30BrF3N4O4S/c1-4-23-35-25(18-10-11-18)26(28(38)34-14-16(2)3)37(23)15-17-9-12-22-20(13-17)24(30)27(41-22)19-7-5-6-8-21(19)36-42(39,40)29(31,32)33/h5-9,12-13,16,18,36H,4,10-11,14-15H2,1-3H3,(H,34,38)
InChIKeyUPQUGZJDBOIADU-UHFFFAOYSA-N
MW667.55 g/mol
LogP7.19
Rot. Bonds10

About 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide

3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide (PubChem CID 10258895) has the molecular formula C29H30BrF3N4O4S and a molecular weight of 667.55 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide
PubChem CID10258895
Molecular FormulaC29H30BrF3N4O4S
Molecular Weight667.55 g/mol
Exact Mass666.11
IUPAC Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide
SMILESCCc1nc(C2CC2)c(C(=O)NCC(C)C)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C29H30BrF3N4O4S/c1-4-23-35-25(18-10-11-18)26(28(38)34-14-16(2)3)37(23)15-17-9-12-22-20(13-17)24(30)27(41-22)19-7-5-6-8-21(19)36-42(39,40)29(31,32)33/h5-9,12-13,16,18,36H,4,10-11,14-15H2,1-3H3,(H,34,38)
InChIKeyUPQUGZJDBOIADU-UHFFFAOYSA-N
XLogP7.19
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.55
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide (CID 10258895) is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide is CCc1nc(C2CC2)c(C(=O)NCC(C)C)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1.
What is the InChIKey of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide?
The InChIKey is UPQUGZJDBOIADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrF3N4O4S/c1-4-23-35-25(18-10-11-18)26(28(38)34-14-16(2)3)37(23)15-17-9-12-22-20(13-17)24(30)27(41-22)19-7-5-6-8-21(19)36-42(39,40)29(31,32)33/h5-9,12-13,16,18,36H,4,10-11,14-15H2,1-3H3,(H,34,38).
What are the key properties of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide?
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide has a molecular weight of 667.55 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-(2-methylpropyl)imidazole-4-carboxamide is sourced from PubChem (CID 10258895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).