N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide

C165H182F9N39O13 — CID 167618900

About N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide

N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide (PubChem CID 167618900) has the molecular formula C165H182F9N39O13 and a molecular weight of 3090.51 g/mol. Its IUPAC name is N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide
• PubChem CID: 167618900
• Molecular Formula: C165H182F9N39O13
• Molecular Weight: 3090.51 g/mol
• Exact Mass: 3088.46
• IUPAC Name: N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide
• SMILES: CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCCCC(=O)O)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N(CCO)CCO)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CC(F)(F)F)CC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CCO)CC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CCO)CC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CCO)CC3)cc2)[nH]1
• InChI: InChI=1S/C28H29F4N7O.3C28H32FN7O2.C27H28FN5O3.C26H29FN6O3/c1-18(2)39-17-34-24(19-3-5-20(29)6-4-19)25(39)26-33-15-23(36-26)27(40)35-21-7-9-22(10-8-21)38-13-11-37(12-14-38)16-28(30,31)32;3*1-19(2)36-18-31-25(20-3-5-21(29)6-4-20)26(36)27-30-17-24(33-27)28(38)32-22-7-9-23(10-8-22)35-13-11-34(12-14-35)15-16-37;1-17(2)33-16-30-24(19-9-11-20(28)12-10-19)25(33)26-29-15-22(32-26)27(36)31-21-13-7-18(8-14-21)5-3-4-6-23(34)35;1-17(2)33-16-29-23(18-3-5-19(27)6-4-18)24(33)25-28-15-22(31-25)26(36)30-20-7-9-21(10-8-20)32(11-13-34)12-14-35/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,33,36)(H,35,40);3*3-10,17-19,37H,11-16H2,1-2H3,(H,30,33)(H,32,38);7-17H,3-6H2,1-2H3,(H,29,32)(H,31,36)(H,34,35);3-10,15-17,34-35H,11-14H2,1-2H3,(H,28,31)(H,30,36)
• InChIKey: MDPQMDROBMXVTE-UHFFFAOYSA-N
• XLogP: 27.09
• TPSA: 621.21 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 39
• Rotatable Bonds: 51
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3090.51
LogP ≤ 5	27.09
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?

The IUPAC name of N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide (CID 167618900) is N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide.

What is the SMILES notation for N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?

The canonical SMILES for N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCCCC(=O)O)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N(CCO)CCO)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CC(F)(F)F)CC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CCO)CC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CCO)CC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CCO)CC3)cc2)[nH]1.

What is the InChIKey of N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?

The InChIKey is MDPQMDROBMXVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N7O.3C28H32FN7O2.C27H28FN5O3.C26H29FN6O3/c1-18(2)39-17-34-24(19-3-5-20(29)6-4-19)25(39)26-33-15-23(36-26)27(40)35-21-7-9-22(10-8-21)38-13-11-37(12-14-38)16-28(30,31)32;3*1-19(2)36-18-31-25(20-3-5-21(29)6-4-20)26(36)27-30-17-24(33-27)28(38)32-22-7-9-23(10-8-22)35-13-11-34(12-14-35)15-16-37;1-17(2)33-16-30-24(19-9-11-20(28)12-10-19)25(33)26-29-15-22(32-26)27(36)31-21-13-7-18(8-14-21)5-3-4-6-23(34)35;1-17(2)33-16-29-23(18-3-5-19(27)6-4-18)24(33)25-28-15-22(31-25)26(36)30-20-7-9-21(10-8-20)32(11-13-34)12-14-35/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,33,36)(H,35,40);3*3-10,17-19,37H,11-16H2,1-2H3,(H,30,33)(H,32,38);7-17H,3-6H2,1-2H3,(H,29,32)(H,31,36)(H,34,35);3-10,15-17,34-35H,11-14H2,1-2H3,(H,28,31)(H,30,36).

What are the key properties of N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?

N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 3090.51 g/mol, XLogP of 27.09, 51 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide;tris(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide);5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 167618900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).