N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide

C21H18F3N5O3 — CID 56573138

IUPACN-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H18F3N5O3/c22-21(23,24)17-10-12-29(28-17)14-7-5-13(6-8-14)19(31)27-16-4-2-1-3-15(16)20(32)26-11-9-18(25)30/h1-8,10,12H,9,11H2,(H2,25,30)(H,26,32)(H,27,31)
InChIKeyGWLKWSMFJATOSA-UHFFFAOYSA-N
MW445.40 g/mol
LogP2.75
Rot. Bonds7

About N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide

N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide (PubChem CID 56573138) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide
PubChem CID56573138
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC NameN-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H18F3N5O3/c22-21(23,24)17-10-12-29(28-17)14-7-5-13(6-8-14)19(31)27-16-4-2-1-3-15(16)20(32)26-11-9-18(25)30/h1-8,10,12H,9,11H2,(H2,25,30)(H,26,32)(H,27,31)
InChIKeyGWLKWSMFJATOSA-UHFFFAOYSA-N
XLogP2.75
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-hydroxypropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 110904260
S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576626
N-(3-amino-3-oxopropyl)-2-[[4-(tert-butylsulfamoyl)benzoyl]amino]benzamide
CID 56515635
2-[(4-pyrazol-1-ylbenzoyl)amino]benzamide
CID 78812019
N-(3-amino-3-oxopropyl)-2-[[4-(ethylsulfamoyl)benzoyl]amino]benzamide
CID 56515891
N-(3-amino-3-oxopropyl)-2-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 56573149
N-(3-amino-3-oxopropyl)-2-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]benzamide
CID 56515640
N-(3-amino-3-oxopropyl)-2-[[4-(butan-2-ylsulfamoyl)benzoyl]amino]benzamide
CID 56572924
N-methyl-2-[(4-pyrazol-1-ylbenzoyl)amino]benzamide
CID 43020845
N-(3-amino-3-oxopropyl)-2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]benzamide
CID 56573241
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-4-chloro-3-methylsulfonylbenzamide
CID 56516786
N-[2-(propylcarbamoyl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 134460179

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide (CID 56573138) is N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide is NC(=O)CCNC(=O)c1ccccc1NC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide?
The InChIKey is GWLKWSMFJATOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c22-21(23,24)17-10-12-29(28-17)14-7-5-13(6-8-14)19(31)27-16-4-2-1-3-15(16)20(32)26-11-9-18(25)30/h1-8,10,12H,9,11H2,(H2,25,30)(H,26,32)(H,27,31).
What are the key properties of N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide?
N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide has a molecular weight of 445.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide is sourced from PubChem (CID 56573138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).