4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one

C109H125F6N17O7S — CID 161318656

About 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one (PubChem CID 161318656) has the molecular formula C109H125F6N17O7S and a molecular weight of 1931.37 g/mol. Its IUPAC name is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one.

Molecular Properties

• Compound Name: 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one
• PubChem CID: 161318656
• Molecular Formula: C109H125F6N17O7S
• Molecular Weight: 1931.37 g/mol
• Exact Mass: 1929.96
• IUPAC Name: 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one
• SMILES: CC(=O)CC(NCC1CCCCC1)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2Cc1ccc(OC(F)(F)F)cc1.CC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccn[nH]5)s4)ccc3n2CCCN(C)C)cc1
• InChI: InChI=1S/C37H37F3N6O3.C36H41F3N4O3.C36H47N7OS/c1-24(49)18-33(41-21-26-4-12-32-29(19-26)22-42-44-32)28-7-13-35-34(20-28)43-36(27-5-10-31(11-6-27)45(14-16-47)15-17-48)46(35)23-25-2-8-30(9-3-25)37(38,39)40;1-25(44)21-32(40-23-26-5-3-2-4-6-26)29-11-16-34-33(22-29)41-35(28-9-12-30(13-10-28)42-17-19-45-20-18-42)43(34)24-27-7-14-31(15-8-27)46-36(37,38)39;1-6-19-42(20-7-2)29-12-9-27(10-13-29)36-39-33-24-28(11-15-34(33)43(36)22-8-21-41(4)5)32(23-26(3)44)37-25-30-14-16-35(45-30)31-17-18-38-40-31/h2-13,19-20,22,33,41,47-48H,14-18,21,23H2,1H3,(H,42,44);7-16,22,26,32,40H,2-6,17-21,23-24H2,1H3;9-18,24,32,37H,6-8,19-23,25H2,1-5H3,(H,38,40)
• InChIKey: VJVNQSAJRIFYKD-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 270.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 42
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1931.37
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one?

The IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one (CID 161318656) is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one.

What is the SMILES notation for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one?

The canonical SMILES for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one is CC(=O)CC(NCC1CCCCC1)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2Cc1ccc(OC(F)(F)F)cc1.CC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccn[nH]5)s4)ccc3n2CCCN(C)C)cc1.

What is the InChIKey of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one?

The InChIKey is VJVNQSAJRIFYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O3.C36H41F3N4O3.C36H47N7OS/c1-24(49)18-33(41-21-26-4-12-32-29(19-26)22-42-44-32)28-7-13-35-34(20-28)43-36(27-5-10-31(11-6-27)45(14-16-47)15-17-48)46(35)23-25-2-8-30(9-3-25)37(38,39)40;1-25(44)21-32(40-23-26-5-3-2-4-6-26)29-11-16-34-33(22-29)41-35(28-9-12-30(13-10-28)42-17-19-45-20-18-42)43(34)24-27-7-14-31(15-8-27)46-36(37,38)39;1-6-19-42(20-7-2)29-12-9-27(10-13-29)36-39-33-24-28(11-15-34(33)43(36)22-8-21-41(4)5)32(23-26(3)44)37-25-30-14-16-35(45-30)31-17-18-38-40-31/h2-13,19-20,22,33,41,47-48H,14-18,21,23H2,1H3,(H,42,44);7-16,22,26,32,40H,2-6,17-21,23-24H2,1H3;9-18,24,32,37H,6-8,19-23,25H2,1-5H3,(H,38,40).

What are the key properties of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one?

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one has a molecular weight of 1931.37 g/mol, XLogP of 21.47, 42 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one is sourced from PubChem (CID 161318656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).