3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C26H19ClF3N3O3 — CID 1407639

IUPAC3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H19ClF3N3O3/c1-15-10-11-17(23(34)31-19-9-5-8-18(13-19)26(28,29)30)12-20(15)32-22-21(27)24(35)33(25(22)36)14-16-6-3-2-4-7-16/h2-13,32H,14H2,1H3,(H,31,34)
InChIKeyRYWYHOFTRFCGBQ-UHFFFAOYSA-N
MW513.90 g/mol
LogP5.70
Rot. Bonds6

About 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 1407639) has the molecular formula C26H19ClF3N3O3 and a molecular weight of 513.90 g/mol. Its IUPAC name is 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID1407639
Molecular FormulaC26H19ClF3N3O3
Molecular Weight513.90 g/mol
Exact Mass513.11
IUPAC Name3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H19ClF3N3O3/c1-15-10-11-17(23(34)31-19-9-5-8-18(13-19)26(28,29)30)12-20(15)32-22-21(27)24(35)33(25(22)36)14-16-6-3-2-4-7-16/h2-13,32H,14H2,1H3,(H,31,34)
InChIKeyRYWYHOFTRFCGBQ-UHFFFAOYSA-N
XLogP5.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 1407640
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-cyclopentyl-4-methylbenzamide
CID 1407652
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chlorophenyl)benzamide
CID 1194953
methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate
CID 1194869
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide
CID 1194865
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide
CID 1194939
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
CID 1178256
4-methyl-3-[(4-oxochromen-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 45267734
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide
CID 1194956
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-sulfamoylphenyl)benzamide
CID 1194898
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2-ethylphenyl)benzamide
CID 1194962

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 1407639) is 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RYWYHOFTRFCGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N3O3/c1-15-10-11-17(23(34)31-19-9-5-8-18(13-19)26(28,29)30)12-20(15)32-22-21(27)24(35)33(25(22)36)14-16-6-3-2-4-7-16/h2-13,32H,14H2,1H3,(H,31,34).
What are the key properties of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 513.90 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 1407639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).