N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide

C36H35BrF3N5O — CID 11693266

IUPACN-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
SMILESCC(C)[C@H](c1nc(-c2cccc(Br)c2)cn1Cc1ccccc1)N(CCCNc1ccc(C(F)(F)F)cn1)C(=O)c1ccccc1
InChIInChI=1S/C36H35BrF3N5O/c1-25(2)33(34-43-31(28-15-9-16-30(37)21-28)24-44(34)23-26-11-5-3-6-12-26)45(35(46)27-13-7-4-8-14-27)20-10-19-41-32-18-17-29(22-42-32)36(38,39)40/h3-9,11-18,21-22,24-25,33H,10,19-20,23H2,1-2H3,(H,41,42)/t33-/m1/s1
InChIKeyWLMRUYJFHJBFHM-MGBGTMOVSA-N
MW690.61 g/mol
LogP9.12
Rot. Bonds12

About N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide

N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide (PubChem CID 11693266) has the molecular formula C36H35BrF3N5O and a molecular weight of 690.61 g/mol. Its IUPAC name is N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
PubChem CID11693266
Molecular FormulaC36H35BrF3N5O
Molecular Weight690.61 g/mol
Exact Mass689.20
IUPAC NameN-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
SMILESCC(C)[C@H](c1nc(-c2cccc(Br)c2)cn1Cc1ccccc1)N(CCCNc1ccc(C(F)(F)F)cn1)C(=O)c1ccccc1
InChIInChI=1S/C36H35BrF3N5O/c1-25(2)33(34-43-31(28-15-9-16-30(37)21-28)24-44(34)23-26-11-5-3-6-12-26)45(35(46)27-13-7-4-8-14-27)20-10-19-41-32-18-17-29(22-42-32)36(38,39)40/h3-9,11-18,21-22,24-25,33H,10,19-20,23H2,1-2H3,(H,41,42)/t33-/m1/s1
InChIKeyWLMRUYJFHJBFHM-MGBGTMOVSA-N
XLogP9.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.61
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
The IUPAC name of N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide (CID 11693266) is N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
The canonical SMILES for N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide is CC(C)[C@H](c1nc(-c2cccc(Br)c2)cn1Cc1ccccc1)N(CCCNc1ccc(C(F)(F)F)cn1)C(=O)c1ccccc1.
What is the InChIKey of N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
The InChIKey is WLMRUYJFHJBFHM-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H35BrF3N5O/c1-25(2)33(34-43-31(28-15-9-16-30(37)21-28)24-44(34)23-26-11-5-3-6-12-26)45(35(46)27-13-7-4-8-14-27)20-10-19-41-32-18-17-29(22-42-32)36(38,39)40/h3-9,11-18,21-22,24-25,33H,10,19-20,23H2,1-2H3,(H,41,42)/t33-/m1/s1.
What are the key properties of N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide has a molecular weight of 690.61 g/mol, XLogP of 9.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide is sourced from PubChem (CID 11693266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).