N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide

C30H32F3N5O4 — CID 22143127

IUPACN-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide
SMILESNC(=O)c1ccccc1.Nc1ccc(C(=O)NC2CCCCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H25F3N4O3.C7H7NO/c24-23(25,26)16-5-3-4-15(12-16)21(32)28-13-20(31)29-18-6-1-2-7-19(18)30-22(33)14-8-10-17(27)11-9-14;8-7(9)6-4-2-1-3-5-6/h3-5,8-12,18-19H,1-2,6-7,13,27H2,(H,28,32)(H,29,31)(H,30,33);1-5H,(H2,8,9)
InChIKeyXIBDWNAQMIDVKN-UHFFFAOYSA-N
MW583.61 g/mol
LogP3.66
Rot. Bonds7

About N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide

N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide (PubChem CID 22143127) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide.

Molecular Properties

Compound NameN-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide
PubChem CID22143127
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC NameN-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide
SMILESNC(=O)c1ccccc1.Nc1ccc(C(=O)NC2CCCCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H25F3N4O3.C7H7NO/c24-23(25,26)16-5-3-4-15(12-16)21(32)28-13-20(31)29-18-6-1-2-7-19(18)30-22(33)14-8-10-17(27)11-9-14;8-7(9)6-4-2-1-3-5-6/h3-5,8-12,18-19H,1-2,6-7,13,27H2,(H,28,32)(H,29,31)(H,30,33);1-5H,(H2,8,9)
InChIKeyXIBDWNAQMIDVKN-UHFFFAOYSA-N
XLogP3.66
TPSA156.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide with MolForge

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Related Compounds

N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
N-[2-[[(1S,2R)-2-[(4-chlorobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10139931
N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 142158591
N-[2-[[(1S,2R)-2-[(4-nitrobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68828645
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
benzamide;N-[2-[[(1S,2R)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68828430
N-[2-oxo-2-[[(1R,2S)-2-[(4-phenylbenzenecarbothioyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 87590841
benzamide;N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methyl-methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68827109
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 68827384
N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 68827738
2-amino-N-[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 22143301

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide?
The IUPAC name of N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide (CID 22143127) is N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide.
What is the SMILES notation for N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide?
The canonical SMILES for N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide is NC(=O)c1ccccc1.Nc1ccc(C(=O)NC2CCCCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide?
The InChIKey is XIBDWNAQMIDVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3.C7H7NO/c24-23(25,26)16-5-3-4-15(12-16)21(32)28-13-20(31)29-18-6-1-2-7-19(18)30-22(33)14-8-10-17(27)11-9-14;8-7(9)6-4-2-1-3-5-6/h3-5,8-12,18-19H,1-2,6-7,13,27H2,(H,28,32)(H,29,31)(H,30,33);1-5H,(H2,8,9).
What are the key properties of N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide?
N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide has a molecular weight of 583.61 g/mol, XLogP of 3.66, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide is sourced from PubChem (CID 22143127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).