1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine

C37H39F6N7O3 — CID 143663437

IUPAC1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine
SMILESCC.CCCN=C(N)N.NC(=O)Cn1c(-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C31H22F6N4O3.C4H11N3.C2H6/c32-30(33,34)21-6-1-4-18(12-21)16-39-29(43)20-10-11-26-25(14-20)40-28(41(26)17-27(38)42)19-5-2-8-23(13-19)44-24-9-3-7-22(15-24)31(35,36)37;1-2-3-7-4(5)6;1-2/h1-15H,16-17H2,(H2,38,42)(H,39,43);2-3H2,1H3,(H4,5,6,7);1-2H3
InChIKeyZBWPPDCUOXRZAT-UHFFFAOYSA-N
MW743.75 g/mol
LogP7.64
Rot. Bonds10

About 1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine

1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine (PubChem CID 143663437) has the molecular formula C37H39F6N7O3 and a molecular weight of 743.75 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine.

Molecular Properties

Compound Name1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine
PubChem CID143663437
Molecular FormulaC37H39F6N7O3
Molecular Weight743.75 g/mol
Exact Mass743.30
IUPAC Name1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine
SMILESCC.CCCN=C(N)N.NC(=O)Cn1c(-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C31H22F6N4O3.C4H11N3.C2H6/c32-30(33,34)21-6-1-4-18(12-21)16-39-29(43)20-10-11-26-25(14-20)40-28(41(26)17-27(38)42)19-5-2-8-23(13-19)44-24-9-3-7-22(15-24)31(35,36)37;1-2-3-7-4(5)6;1-2/h1-15H,16-17H2,(H2,38,42)(H,39,43);2-3H2,1H3,(H4,5,6,7);1-2H3
InChIKeyZBWPPDCUOXRZAT-UHFFFAOYSA-N
XLogP7.64
TPSA163.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.75
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine?
The IUPAC name of 1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine (CID 143663437) is 1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine.
What is the SMILES notation for 1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine?
The canonical SMILES for 1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine is CC.CCCN=C(N)N.NC(=O)Cn1c(-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine?
The InChIKey is ZBWPPDCUOXRZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F6N4O3.C4H11N3.C2H6/c32-30(33,34)21-6-1-4-18(12-21)16-39-29(43)20-10-11-26-25(14-20)40-28(41(26)17-27(38)42)19-5-2-8-23(13-19)44-24-9-3-7-22(15-24)31(35,36)37;1-2-3-7-4(5)6;1-2/h1-15H,16-17H2,(H2,38,42)(H,39,43);2-3H2,1H3,(H4,5,6,7);1-2H3.
What are the key properties of 1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine?
1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine has a molecular weight of 743.75 g/mol, XLogP of 7.64, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine is sourced from PubChem (CID 143663437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).