4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine

C21H21BrF3N3O — CID 56960542

IUPAC4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine
SMILESCc1c(Cn2c(C)nc3c(Br)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
InChIInChI=1S/C21H21BrF3N3O/c1-13-15(4-3-5-17(13)21(23,24)25)12-28-14(2)26-20-18(22)10-16(11-19(20)28)27-6-8-29-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyVKWLJVRCNFVJQD-UHFFFAOYSA-N
MW468.32 g/mol
LogP5.32
Rot. Bonds3

About 4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine

4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine (PubChem CID 56960542) has the molecular formula C21H21BrF3N3O and a molecular weight of 468.32 g/mol. Its IUPAC name is 4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine
PubChem CID56960542
Molecular FormulaC21H21BrF3N3O
Molecular Weight468.32 g/mol
Exact Mass467.08
IUPAC Name4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine
SMILESCc1c(Cn2c(C)nc3c(Br)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
InChIInChI=1S/C21H21BrF3N3O/c1-13-15(4-3-5-17(13)21(23,24)25)12-28-14(2)26-20-18(22)10-16(11-19(20)28)27-6-8-29-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyVKWLJVRCNFVJQD-UHFFFAOYSA-N
XLogP5.32
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.32
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine 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

4,7-dibromo-2-(4-isopropylphenyl)-1-(2-methoxyethyl)-1H-benzo[d]imidazole
CID 11775322
US10660898, Example 15
CID 56959382
US10660898, Example 17
CID 56959530
4-[2-(3-bromo-4-fluorophenyl)-3H-benzimidazol-5-yl]morpholine
CID 155516464
1-[(4-Bromophenyl)methyl]-2-[(morpholin-4-YL)methyl]-1H-1,3-benzodiazole
CID 16451793
2-(morpholin-4-ylmethyl)-1-(2,3,5,6-tetramethylbenzyl)-1H-benzimidazole
CID 16451796
7-bromo-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-6-amine
CID 54571696
2,4-dimethyl-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(4-morpholinyl)-1H-benzimidazole
CID 56960826
4-Bromo-2-(4-fluorophenyl)-6-isocyano-1-methylbenzimidazole
CID 58515569
N-[1-(4-bromophenyl)-2-methylpropan-2-yl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 66570904
N-[1-(2-bromophenyl)-2-methylpropan-2-yl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 66571706
(2-(fluoromethyl)-1-(2-methyl-3-(trifluoromethyl)benzyl)-6-morpholino-1H-benzo[d]imidazol-4-yl)boronic acid
CID 71578161

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine (CID 56960542) is 4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine is Cc1c(Cn2c(C)nc3c(Br)cc(N4CCOCC4)cc32)cccc1C(F)(F)F.
What is the InChIKey of 4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine?
The InChIKey is VKWLJVRCNFVJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3N3O/c1-13-15(4-3-5-17(13)21(23,24)25)12-28-14(2)26-20-18(22)10-16(11-19(20)28)27-6-8-29-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3.
What are the key properties of 4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine?
4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine has a molecular weight of 468.32 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine is sourced from PubChem (CID 56960542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).