4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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

C69H77F3N10O5 — CID 157459106

About 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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 (PubChem CID 157459106) has the molecular formula C69H77F3N10O5 and a molecular weight of 1183.43 g/mol. Its IUPAC name is 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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.

Molecular Properties

• Compound Name: 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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
• PubChem CID: 157459106
• Molecular Formula: C69H77F3N10O5
• Molecular Weight: 1183.43 g/mol
• Exact Mass: 1182.60
• IUPAC Name: 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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
• SMILES: 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(N)CC(C)=O)ccc3n2CCc2ccc(CO)cc2)cc1
• InChI: InChI=1S/C37H37F3N6O3.C32H40N4O2/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;1-4-17-35(18-5-2)28-13-10-26(11-14-28)32-34-30-21-27(29(33)20-23(3)38)12-15-31(30)36(32)19-16-24-6-8-25(22-37)9-7-24/h2-13,19-20,22,33,41,47-48H,14-18,21,23H2,1H3,(H,42,44);6-15,21,29,37H,4-5,16-20,22,33H2,1-3H3
• InChIKey: BTSDLUWMOSXVJU-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 203.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1183.43
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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?

The IUPAC name of 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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 (CID 157459106) is 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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.

What is the SMILES notation for 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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?

The canonical SMILES for 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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 is 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(N)CC(C)=O)ccc3n2CCc2ccc(CO)cc2)cc1.

What is the InChIKey of 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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?

The InChIKey is BTSDLUWMOSXVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O3.C32H40N4O2/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;1-4-17-35(18-5-2)28-13-10-26(11-14-28)32-34-30-21-27(29(33)20-23(3)38)12-15-31(30)36(32)19-16-24-6-8-25(22-37)9-7-24/h2-13,19-20,22,33,41,47-48H,14-18,21,23H2,1H3,(H,42,44);6-15,21,29,37H,4-5,16-20,22,33H2,1-3H3.

What are the key properties of 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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 has a molecular weight of 1183.43 g/mol, XLogP of 12.29, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]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 is sourced from PubChem (CID 157459106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).