3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide

C27H26BrF3N4O4S — CID 10032066

IUPAC3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide
SMILESCCNC(=O)c1c(C2CC2)nc(CC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C27H26BrF3N4O4S/c1-3-21-33-23(16-10-11-16)24(26(36)32-4-2)35(21)14-15-9-12-20-18(13-15)22(28)25(39-20)17-7-5-6-8-19(17)34-40(37,38)27(29,30)31/h5-9,12-13,16,34H,3-4,10-11,14H2,1-2H3,(H,32,36)
InChIKeyWZQNDQZVFSLAEE-UHFFFAOYSA-N
MW639.49 g/mol
LogP6.56
Rot. Bonds9

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

3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide (PubChem CID 10032066) has the molecular formula C27H26BrF3N4O4S and a molecular weight of 639.49 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide
PubChem CID10032066
Molecular FormulaC27H26BrF3N4O4S
Molecular Weight639.49 g/mol
Exact Mass638.08
IUPAC Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide
SMILESCCNC(=O)c1c(C2CC2)nc(CC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C27H26BrF3N4O4S/c1-3-21-33-23(16-10-11-16)24(26(36)32-4-2)35(21)14-15-9-12-20-18(13-15)22(28)25(39-20)17-7-5-6-8-19(17)34-40(37,38)27(29,30)31/h5-9,12-13,16,34H,3-4,10-11,14H2,1-2H3,(H,32,36)
InChIKeyWZQNDQZVFSLAEE-UHFFFAOYSA-N
XLogP6.56
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.49
LogP ≤ 56.56
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-N,2-diethylimidazole-4-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide (CID 10032066) is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide is CCNC(=O)c1c(C2CC2)nc(CC)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-N,2-diethylimidazole-4-carboxamide?
The InChIKey is WZQNDQZVFSLAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrF3N4O4S/c1-3-21-33-23(16-10-11-16)24(26(36)32-4-2)35(21)14-15-9-12-20-18(13-15)22(28)25(39-20)17-7-5-6-8-19(17)34-40(37,38)27(29,30)31/h5-9,12-13,16,34H,3-4,10-11,14H2,1-2H3,(H,32,36).
What are the key properties of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide?
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-N,2-diethylimidazole-4-carboxamide has a molecular weight of 639.49 g/mol, XLogP of 6.56, 9 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-N,2-diethylimidazole-4-carboxamide is sourced from PubChem (CID 10032066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).