N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide

C26H26BrF3N4O4S — CID 18950836

IUPACN-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide
SMILESCCCc1nc(C(=O)NC(C)Cc2ccc3oc(-c4ccccc4NS(=O)(=O)C(F)(F)F)c(Br)c3c2)c(C)[nH]1
InChIInChI=1S/C26H26BrF3N4O4S/c1-4-7-21-32-15(3)23(33-21)25(35)31-14(2)12-16-10-11-20-18(13-16)22(27)24(38-20)17-8-5-6-9-19(17)34-39(36,37)26(28,29)30/h5-6,8-11,13-14,34H,4,7,12H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyIJQRFWSJMZXNDW-UHFFFAOYSA-N
MW627.48 g/mol
LogP6.47
Rot. Bonds9

About N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide

N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide (PubChem CID 18950836) has the molecular formula C26H26BrF3N4O4S and a molecular weight of 627.48 g/mol. Its IUPAC name is N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide
PubChem CID18950836
Molecular FormulaC26H26BrF3N4O4S
Molecular Weight627.48 g/mol
Exact Mass626.08
IUPAC NameN-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide
SMILESCCCc1nc(C(=O)NC(C)Cc2ccc3oc(-c4ccccc4NS(=O)(=O)C(F)(F)F)c(Br)c3c2)c(C)[nH]1
InChIInChI=1S/C26H26BrF3N4O4S/c1-4-7-21-32-15(3)23(33-21)25(35)31-14(2)12-16-10-11-20-18(13-16)22(27)24(38-20)17-8-5-6-9-19(17)34-39(36,37)26(28,29)30/h5-6,8-11,13-14,34H,4,7,12H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyIJQRFWSJMZXNDW-UHFFFAOYSA-N
XLogP6.47
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.48
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide?
The IUPAC name of N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide (CID 18950836) is N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide is CCCc1nc(C(=O)NC(C)Cc2ccc3oc(-c4ccccc4NS(=O)(=O)C(F)(F)F)c(Br)c3c2)c(C)[nH]1.
What is the InChIKey of N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide?
The InChIKey is IJQRFWSJMZXNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrF3N4O4S/c1-4-7-21-32-15(3)23(33-21)25(35)31-14(2)12-16-10-11-20-18(13-16)22(27)24(38-20)17-8-5-6-9-19(17)34-39(36,37)26(28,29)30/h5-6,8-11,13-14,34H,4,7,12H2,1-3H3,(H,31,35)(H,32,33).
What are the key properties of N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide?
N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide has a molecular weight of 627.48 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide is sourced from PubChem (CID 18950836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).