N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide

C22H20F3N3O4 — CID 110596363

IUPACN-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide
SMILESCCCN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C22H20F3N3O4/c1-3-11-28-20(30)18(14-7-9-15(10-8-14)26-13(2)29)19(21(28)31)27-16-5-4-6-17(12-16)32-22(23,24)25/h4-10,12,27H,3,11H2,1-2H3,(H,26,29)
InChIKeyDCTLMRQDBBQIME-UHFFFAOYSA-N
MW447.41 g/mol
LogP4.15
Rot. Bonds7

About N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide

N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide (PubChem CID 110596363) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide
PubChem CID110596363
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC NameN-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide
SMILESCCCN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C22H20F3N3O4/c1-3-11-28-20(30)18(14-7-9-15(10-8-14)26-13(2)29)19(21(28)31)27-16-5-4-6-17(12-16)32-22(23,24)25/h4-10,12,27H,3,11H2,1-2H3,(H,26,29)
InChIKeyDCTLMRQDBBQIME-UHFFFAOYSA-N
XLogP4.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110586349
N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide
CID 110596493
3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110599477
N-[4-[1-(furan-2-ylmethyl)-4-(3-methoxyanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596279
N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596519
N-[4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]acetamide
CID 68563416
3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione
CID 110588825
N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
CID 110562641
N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596609
3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione
CID 110586207
N-[4-[4-(3-fluoroanilino)-1-[(4-methylphenyl)methyl]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596270
N-[4-[4-(3-ethoxyanilino)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596735

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide (CID 110596363) is N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide is CCCN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide?
The InChIKey is DCTLMRQDBBQIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-3-11-28-20(30)18(14-7-9-15(10-8-14)26-13(2)29)19(21(28)31)27-16-5-4-6-17(12-16)32-22(23,24)25/h4-10,12,27H,3,11H2,1-2H3,(H,26,29).
What are the key properties of N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide?
N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide has a molecular weight of 447.41 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).