diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium

C27H29F3N3O2+ — CID 2105849

IUPACdiethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N3O2/c1-3-33(4-2)18-17-31-25(34)20-11-15-22(16-12-20)32-26(35)24-8-6-5-7-23(24)19-9-13-21(14-10-19)27(28,29)30/h5-16H,3-4,17-18H2,1-2H3,(H,31,34)(H,32,35)/p+1
InChIKeyVJUCHMDKYBGFJT-UHFFFAOYSA-O
MW484.54 g/mol
LogP4.28
Rot. Bonds9

About diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium

diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium (PubChem CID 2105849) has the molecular formula C27H29F3N3O2+ and a molecular weight of 484.54 g/mol. Its IUPAC name is diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium
PubChem CID2105849
Molecular FormulaC27H29F3N3O2+
Molecular Weight484.54 g/mol
Exact Mass484.22
IUPAC Namediethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N3O2/c1-3-33(4-2)18-17-31-25(34)20-11-15-22(16-12-20)32-26(35)24-8-6-5-7-23(24)19-9-13-21(14-10-19)27(28,29)30/h5-16H,3-4,17-18H2,1-2H3,(H,31,34)(H,32,35)/p+1
InChIKeyVJUCHMDKYBGFJT-UHFFFAOYSA-O
XLogP4.28
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl-[2-[[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]azanium
CID 7972960
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248
N-[3-[[4-[(4-methylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70145257
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24657539
N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid
CID 86591518
2-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]ethyl-diethylazanium
CID 7981738
N-[3-(phenylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70143092
2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide
CID 70144080
diethyl-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]ethyl]azanium
CID 8010632
N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 35513604
N-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2121231
diethyl-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]azanium
CID 7343077

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium?
The IUPAC name of diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium (CID 2105849) is diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium is CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium?
The InChIKey is VJUCHMDKYBGFJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28F3N3O2/c1-3-33(4-2)18-17-31-25(34)20-11-15-22(16-12-20)32-26(35)24-8-6-5-7-23(24)19-9-13-21(14-10-19)27(28,29)30/h5-16H,3-4,17-18H2,1-2H3,(H,31,34)(H,32,35)/p+1.
What are the key properties of diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium?
diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium has a molecular weight of 484.54 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium is sourced from PubChem (CID 2105849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).