2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

C54H66BBrF2N8O8S2 — CID 157345041

IUPAC2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESBrc1ncc[nH]1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ncc[nH]3)cc2)CC1)c1ccc(F)cc1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H36BFN2O5S.C24H27FN4O3S.C3H3BrN2/c1-18(19-6-12-22(29)13-7-19)30-25(32)20-8-14-23(15-9-20)31-37(33,34)24-16-10-21(11-17-24)28-35-26(2,3)27(4,5)36-28;1-16(17-2-8-20(25)9-3-17)28-24(30)19-4-10-21(11-5-19)29-33(31,32)22-12-6-18(7-13-22)23-26-14-15-27-23;4-3-5-1-2-6-3/h6-7,10-13,16-18,20,23,31H,8-9,14-15H2,1-5H3,(H,30,32);2-3,6-9,12-16,19,21,29H,4-5,10-11H2,1H3,(H,26,27)(H,28,30);1-2H,(H,5,6)/t18-,20?,23?;16-,19?,21?;/m11./s1
InChIKeyBGVXONWZTFIAAE-LOMOEROASA-N
MW1148.02 g/mol
LogP8.94
Rot. Bonds14

About 2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 157345041) has the molecular formula C54H66BBrF2N8O8S2 and a molecular weight of 1148.02 g/mol. Its IUPAC name is 2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID157345041
Molecular FormulaC54H66BBrF2N8O8S2
Molecular Weight1148.02 g/mol
Exact Mass1146.37
IUPAC Name2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESBrc1ncc[nH]1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ncc[nH]3)cc2)CC1)c1ccc(F)cc1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H36BFN2O5S.C24H27FN4O3S.C3H3BrN2/c1-18(19-6-12-22(29)13-7-19)30-25(32)20-8-14-23(15-9-20)31-37(33,34)24-16-10-21(11-17-24)28-35-26(2,3)27(4,5)36-28;1-16(17-2-8-20(25)9-3-17)28-24(30)19-4-10-21(11-5-19)29-33(31,32)22-12-6-18(7-13-22)23-26-14-15-27-23;4-3-5-1-2-6-3/h6-7,10-13,16-18,20,23,31H,8-9,14-15H2,1-5H3,(H,30,32);2-3,6-9,12-16,19,21,29H,4-5,10-11H2,1H3,(H,26,27)(H,28,30);1-2H,(H,5,6)/t18-,20?,23?;16-,19?,21?;/m11./s1
InChIKeyBGVXONWZTFIAAE-LOMOEROASA-N
XLogP8.94
TPSA226.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.02
LogP ≤ 58.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of 2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (CID 157345041) is 2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is Brc1ncc[nH]1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ncc[nH]3)cc2)CC1)c1ccc(F)cc1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is BGVXONWZTFIAAE-LOMOEROASA-N. The full InChI is InChI=1S/C27H36BFN2O5S.C24H27FN4O3S.C3H3BrN2/c1-18(19-6-12-22(29)13-7-19)30-25(32)20-8-14-23(15-9-20)31-37(33,34)24-16-10-21(11-17-24)28-35-26(2,3)27(4,5)36-28;1-16(17-2-8-20(25)9-3-17)28-24(30)19-4-10-21(11-5-19)29-33(31,32)22-12-6-18(7-13-22)23-26-14-15-27-23;4-3-5-1-2-6-3/h6-7,10-13,16-18,20,23,31H,8-9,14-15H2,1-5H3,(H,30,32);2-3,6-9,12-16,19,21,29H,4-5,10-11H2,1H3,(H,26,27)(H,28,30);1-2H,(H,5,6)/t18-,20?,23?;16-,19?,21?;/m11./s1.
What are the key properties of 2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 1148.02 g/mol, XLogP of 8.94, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1H-imidazole;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 157345041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).