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

C37H37F3N6O4 — CID 158161583

IUPAC4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
SMILESCC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C37H37F3N6O4/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(27-5-8-30(9-6-27)45(14-16-47)15-17-48)46(35)23-25-2-10-31(11-3-25)50-37(38,39)40/h2-13,19-20,22,33,41,47-48H,14-18,21,23H2,1H3,(H,42,44)
InChIKeyYCBNMHPIFPUUSG-UHFFFAOYSA-N
MW686.74 g/mol
LogP6.13
Rot. Bonds15

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

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one (PubChem CID 158161583) has the molecular formula C37H37F3N6O4 and a molecular weight of 686.74 g/mol. Its IUPAC name is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one.

Molecular Properties

Compound Name4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
PubChem CID158161583
Molecular FormulaC37H37F3N6O4
Molecular Weight686.74 g/mol
Exact Mass686.28
IUPAC Name4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
SMILESCC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C37H37F3N6O4/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(27-5-8-30(9-6-27)45(14-16-47)15-17-48)46(35)23-25-2-10-31(11-3-25)50-37(38,39)40/h2-13,19-20,22,33,41,47-48H,14-18,21,23H2,1H3,(H,42,44)
InChIKeyYCBNMHPIFPUUSG-UHFFFAOYSA-N
XLogP6.13
TPSA128.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US10889571, Example 40
CID 146458583
US10889571, Example 38
CID 146458661
US10889571, Example 34
CID 146458727
US10889571, Example 175
CID 146507834
US10889571, Example 223
CID 146507867
US10889571, Example 177
CID 146507872
US10889571, Example 90
CID 146507903
US10889571, Example 133
CID 146507917
US10889571, Example 190
CID 146507922
US10889571, Example 181
CID 146507926
US10889571, Example 95
CID 146508278
US10889571, Example 188
CID 146508284

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one (CID 158161583) is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)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(OC(F)(F)F)cc1.
What is the InChIKey of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one?
The InChIKey is YCBNMHPIFPUUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O4/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(27-5-8-30(9-6-27)45(14-16-47)15-17-48)46(35)23-25-2-10-31(11-3-25)50-37(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-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one?
4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one has a molecular weight of 686.74 g/mol, XLogP of 6.13, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one is sourced from PubChem (CID 158161583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).