4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one

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-[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 157459108) has the molecular formula C37H37F3N6O3 and a molecular weight of 670.74 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.

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
PubChem CID	157459108
Molecular Formula	C37H37F3N6O3
Molecular Weight	670.74 g/mol
Exact Mass	670.29
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
SMILES	CC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1
InChI	InChI=1S/C37H37F3N6O3/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/h2-13,19-20,22,33,41,47-48H,14-18,21,23H2,1H3,(H,42,44)
InChIKey	FCQOAHOALPFYMD-UHFFFAOYSA-N
XLogP	6.25
TPSA	119.30 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.74
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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?

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 (CID 157459108) 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.

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?

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 is CC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)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?

The InChIKey is FCQOAHOALPFYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O3/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/h2-13,19-20,22,33,41,47-48H,14-18,21,23H2,1H3,(H,42,44).

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-[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 670.74 g/mol, XLogP of 6.25, 14 rotatable bonds, 4 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 157459108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).