4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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

C74H85F3N10O8 — CID 158288078

IUPAC4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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
SMILESCC(=O)CC(NCC1CCCCC1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCc1ccc(CO)cc1.CC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C37H37F3N6O4.C37H48N4O4/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;1-27(45)23-34(38-25-29-5-3-2-4-6-29)32-13-16-36-35(24-32)39-37(41(36)18-17-28-7-9-30(26-44)10-8-28)31-11-14-33(15-12-31)40(19-21-42)20-22-43/h2-13,19-20,22,33,41,47-48H,14-18,21,23H2,1H3,(H,42,44);7-16,24,29,34,38,42-44H,2-6,17-23,25-26H2,1H3
InChIKeyGLAIPXJNOIDVFW-UHFFFAOYSA-N
MW1299.55 g/mol
LogP11.55
Rot. Bonds31

About 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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 158288078) has the molecular formula C74H85F3N10O8 and a molecular weight of 1299.55 g/mol. Its IUPAC name is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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.

Molecular Properties

Compound Name4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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 CID158288078
Molecular FormulaC74H85F3N10O8
Molecular Weight1299.55 g/mol
Exact Mass1298.65
IUPAC Name4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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
SMILESCC(=O)CC(NCC1CCCCC1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCc1ccc(CO)cc1.CC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C37H37F3N6O4.C37H48N4O4/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;1-27(45)23-34(38-25-29-5-3-2-4-6-29)32-13-16-36-35(24-32)39-37(41(36)18-17-28-7-9-30(26-44)10-8-28)31-11-14-33(15-12-31)40(19-21-42)20-22-43/h2-13,19-20,22,33,41,47-48H,14-18,21,23H2,1H3,(H,42,44);7-16,24,29,34,38,42-44H,2-6,17-23,25-26H2,1H3
InChIKeyGLAIPXJNOIDVFW-UHFFFAOYSA-N
XLogP11.55
TPSA239.38 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001299.55
LogP ≤ 511.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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 with MolForge

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Related Compounds

2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 117076962
3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
CID 131987010
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
4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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;4-(cyclohexylmethylamino)-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one
CID 158161582
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
4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzimidazol-5-yl]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;methane
CID 161539330
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
4-[2-[4-[Bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-[(4-pyrimidin-5-ylphenyl)methylamino]butan-2-one
CID 158995356
3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
CID 131987005
3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
CID 131987022
2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-(1H-indazol-5-ylmethylamino)-3-oxopropyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]anilino]ethyl acetate
CID 132001128
2-(aminomethyl)-3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanal
CID 132001235

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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?
The IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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 (CID 158288078) is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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.
What is the SMILES notation for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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?
The canonical SMILES for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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 is CC(=O)CC(NCC1CCCCC1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCc1ccc(CO)cc1.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-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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?
The InChIKey is GLAIPXJNOIDVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O4.C37H48N4O4/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;1-27(45)23-34(38-25-29-5-3-2-4-6-29)32-13-16-36-35(24-32)39-37(41(36)18-17-28-7-9-30(26-44)10-8-28)31-11-14-33(15-12-31)40(19-21-42)20-22-43/h2-13,19-20,22,33,41,47-48H,14-18,21,23H2,1H3,(H,42,44);7-16,24,29,34,38,42-44H,2-6,17-23,25-26H2,1H3.
What are the key properties of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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?
4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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 1299.55 g/mol, XLogP of 11.55, 31 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)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 is sourced from PubChem (CID 158288078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).