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

C40H39F3N6O4 — CID 158995356

IUPAC4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-[(4-pyrimidin-5-ylphenyl)methylamino]butan-2-one
SMILESCC(=O)CC(NCc1ccc(-c2cncnc2)cc1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C40H39F3N6O4/c1-27(52)20-36(46-22-28-2-6-30(7-3-28)33-23-44-26-45-24-33)32-10-15-38-37(21-32)47-39(31-8-11-34(12-9-31)48(16-18-50)17-19-51)49(38)25-29-4-13-35(14-5-29)53-40(41,42)43/h2-15,21,23-24,26,36,46,50-51H,16-20,22,25H2,1H3
InChIKeyMXBRJUYWOYEOIF-UHFFFAOYSA-N
MW724.78 g/mol
LogP6.71
Rot. Bonds16

About 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

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 (PubChem CID 158995356) has the molecular formula C40H39F3N6O4 and a molecular weight of 724.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-[(4-pyrimidin-5-ylphenyl)methylamino]butan-2-one
PubChem CID158995356
Molecular FormulaC40H39F3N6O4
Molecular Weight724.78 g/mol
Exact Mass724.30
IUPAC Name4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-[(4-pyrimidin-5-ylphenyl)methylamino]butan-2-one
SMILESCC(=O)CC(NCc1ccc(-c2cncnc2)cc1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C40H39F3N6O4/c1-27(52)20-36(46-22-28-2-6-30(7-3-28)33-23-44-26-45-24-33)32-10-15-38-37(21-32)47-39(31-8-11-34(12-9-31)48(16-18-50)17-19-51)49(38)25-29-4-13-35(14-5-29)53-40(41,42)43/h2-15,21,23-24,26,36,46,50-51H,16-20,22,25H2,1H3
InChIKeyMXBRJUYWOYEOIF-UHFFFAOYSA-N
XLogP6.71
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-[(4-pyrimidin-5-ylphenyl)methylamino]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10889571, Example 110
CID 146509064
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
CID 118706747
(1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 117074664
(4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 117074710
4-[2-[Amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate)
CID 117075437
4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate)
CID 117075546
2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 117076939
2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117076941
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117089457
Ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylate
CID 145964194
2-{4-[5-(4-Methoxy-phenyl)-benzoimidazol-1-yl]-phenyl}-N-[4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-phenyl]-acetamide
CID 11993288
2-(4-imidazo[4,5-b]pyridin-3-yl-phenyl)-N-(4'-methoxy-5-trifluoromethyl-biphen-3-yl)-acetamide
CID 11993578

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-[(4-pyrimidin-5-ylphenyl)methylamino]butan-2-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CC(NCc1ccc(-c2cncnc2)cc1)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-[(4-pyrimidin-5-ylphenyl)methylamino]butan-2-one?
The InChIKey is MXBRJUYWOYEOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N6O4/c1-27(52)20-36(46-22-28-2-6-30(7-3-28)33-23-44-26-45-24-33)32-10-15-38-37(21-32)47-39(31-8-11-34(12-9-31)48(16-18-50)17-19-51)49(38)25-29-4-13-35(14-5-29)53-40(41,42)43/h2-15,21,23-24,26,36,46,50-51H,16-20,22,25H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 724.78 g/mol, XLogP of 6.71, 16 rotatable bonds, 3 hydrogen bond donors, and 10 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-[(4-pyrimidin-5-ylphenyl)methylamino]butan-2-one is sourced from PubChem (CID 158995356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).