N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide

C30H31ClF3N5O — CID 145473575

About N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide

N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide (PubChem CID 145473575) has the molecular formula C30H31ClF3N5O and a molecular weight of 570.06 g/mol. Its IUPAC name is N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
• PubChem CID: 145473575
• Molecular Formula: C30H31ClF3N5O
• Molecular Weight: 570.06 g/mol
• Exact Mass: 569.22
• IUPAC Name: N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
• SMILES: CCCCc1nc(Cl)c(COCc2ccc(C(F)(F)F)cc2)n1Cc1ccc(-c2ccccc2/C(N)=N/N)cc1
• InChI: InChI=1S/C30H31ClF3N5O/c1-2-3-8-27-37-28(31)26(19-40-18-21-11-15-23(16-12-21)30(32,33)34)39(27)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)29(35)38-36/h4-7,9-16H,2-3,8,17-19,36H2,1H3,(H2,35,38)
• InChIKey: HITRAXFDGLWSCX-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 91.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.06
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide?

The IUPAC name of N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide (CID 145473575) is N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide.

What is the SMILES notation for N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide?

The canonical SMILES for N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide is CCCCc1nc(Cl)c(COCc2ccc(C(F)(F)F)cc2)n1Cc1ccc(-c2ccccc2/C(N)=N/N)cc1.

What is the InChIKey of N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide?

The InChIKey is HITRAXFDGLWSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O/c1-2-3-8-27-37-28(31)26(19-40-18-21-11-15-23(16-12-21)30(32,33)34)39(27)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)29(35)38-36/h4-7,9-16H,2-3,8,17-19,36H2,1H3,(H2,35,38).

What are the key properties of N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide?

N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide has a molecular weight of 570.06 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 145473575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).