4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide

C28H32F3N7O2 — CID 10325388

IUPAC4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide
SMILESO=C(NCCCCNCc1ccccc1OC(F)(F)F)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C28H32F3N7O2/c29-28(30,31)40-24-6-2-1-5-23(24)17-32-11-3-4-12-37-27(39)22-9-7-21(8-10-22)18-38(19-25-33-13-14-34-25)20-26-35-15-16-36-26/h1-2,5-10,13-16,32H,3-4,11-12,17-20H2,(H,33,34)(H,35,36)(H,37,39)
InChIKeyNENFJGFCHULNQI-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.53
Rot. Bonds15

About 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide

4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide (PubChem CID 10325388) has the molecular formula C28H32F3N7O2 and a molecular weight of 555.61 g/mol. Its IUPAC name is 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide.

Molecular Properties

Compound Name4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide
PubChem CID10325388
Molecular FormulaC28H32F3N7O2
Molecular Weight555.61 g/mol
Exact Mass555.26
IUPAC Name4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide
SMILESO=C(NCCCCNCc1ccccc1OC(F)(F)F)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C28H32F3N7O2/c29-28(30,31)40-24-6-2-1-5-23(24)17-32-11-3-4-12-37-27(39)22-9-7-21(8-10-22)18-38(19-25-33-13-14-34-25)20-26-35-15-16-36-26/h1-2,5-10,13-16,32H,3-4,11-12,17-20H2,(H,33,34)(H,35,36)(H,37,39)
InChIKeyNENFJGFCHULNQI-UHFFFAOYSA-N
XLogP4.53
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide?
The IUPAC name of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide (CID 10325388) is 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide.
What is the SMILES notation for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide?
The canonical SMILES for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide is O=C(NCCCCNCc1ccccc1OC(F)(F)F)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1.
What is the InChIKey of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide?
The InChIKey is NENFJGFCHULNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O2/c29-28(30,31)40-24-6-2-1-5-23(24)17-32-11-3-4-12-37-27(39)22-9-7-21(8-10-22)18-38(19-25-33-13-14-34-25)20-26-35-15-16-36-26/h1-2,5-10,13-16,32H,3-4,11-12,17-20H2,(H,33,34)(H,35,36)(H,37,39).
What are the key properties of 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide?
4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide has a molecular weight of 555.61 g/mol, XLogP of 4.53, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[[2-(trifluoromethoxy)phenyl]methylamino]butyl]benzamide is sourced from PubChem (CID 10325388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).