4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide

C26H18ClF3N4O4 — CID 1408357

IUPAC4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)Cc2ccc(NC3=C(Cl)C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1
InChIInChI=1S/C26H18ClF3N4O4/c27-21-22(25(38)34(24(21)37)19-3-1-2-16(13-19)26(28,29)30)33-18-8-4-14(5-9-18)12-20(35)32-17-10-6-15(7-11-17)23(31)36/h1-11,13,33H,12H2,(H2,31,36)(H,32,35)
InChIKeySUUNCFCPIRKOCK-UHFFFAOYSA-N
MW542.90 g/mol
LogP4.42
Rot. Bonds7

About 4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide

4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide (PubChem CID 1408357) has the molecular formula C26H18ClF3N4O4 and a molecular weight of 542.90 g/mol. Its IUPAC name is 4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide
PubChem CID1408357
Molecular FormulaC26H18ClF3N4O4
Molecular Weight542.90 g/mol
Exact Mass542.10
IUPAC Name4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)Cc2ccc(NC3=C(Cl)C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1
InChIInChI=1S/C26H18ClF3N4O4/c27-21-22(25(38)34(24(21)37)19-3-1-2-16(13-19)26(28,29)30)33-18-8-4-14(5-9-18)12-20(35)32-17-10-6-15(7-11-17)23(31)36/h1-11,13,33H,12H2,(H2,31,36)(H,32,35)
InChIKeySUUNCFCPIRKOCK-UHFFFAOYSA-N
XLogP4.42
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.90
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
CID 1408344
2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1408356
2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1408341
3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 1180917
3-chloro-4-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 155806126
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
N-(4-anilinophenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 161345978
ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate
CID 1408425
2-chloro-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 39997581
4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]benzamide
CID 63589054
4-[[2-(3-chlorophenyl)acetyl]amino]benzamide
CID 56922735
3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 1185314

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide (CID 1408357) is 4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)Cc2ccc(NC3=C(Cl)C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1.
What is the InChIKey of 4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide?
The InChIKey is SUUNCFCPIRKOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O4/c27-21-22(25(38)34(24(21)37)19-3-1-2-16(13-19)26(28,29)30)33-18-8-4-14(5-9-18)12-20(35)32-17-10-6-15(7-11-17)23(31)36/h1-11,13,33H,12H2,(H2,31,36)(H,32,35).
What are the key properties of 4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide?
4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide has a molecular weight of 542.90 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide is sourced from PubChem (CID 1408357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).