2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide

C20H19F3N4O4S — CID 20795558

IUPAC2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(NC2=C(NC(c3cccs3)C(F)(F)F)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C20H19F3N4O4S/c1-26(2)17(29)10-6-4-7-11(15(10)28)24-13-14(19(31)27(3)18(13)30)25-16(20(21,22)23)12-8-5-9-32-12/h4-9,16,24-25,28H,1-3H3
InChIKeyRMAAWCDAROBPIK-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.67
Rot. Bonds6

About 2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide (PubChem CID 20795558) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide
PubChem CID20795558
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC Name2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(NC2=C(NC(c3cccs3)C(F)(F)F)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C20H19F3N4O4S/c1-26(2)17(29)10-6-4-7-11(15(10)28)24-13-14(19(31)27(3)18(13)30)25-16(20(21,22)23)12-8-5-9-32-12/h4-9,16,24-25,28H,1-3H3
InChIKeyRMAAWCDAROBPIK-UHFFFAOYSA-N
XLogP2.67
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795608
3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736300
3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795719
3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996846
3-[[3,4-dioxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
3-[[3,4-dioxo-2-[(3,3,3-trifluoro-1-thiophen-2-ylpropyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736337
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735998
3-[[2,5-dioxo-4-[[(1R)-1-thiophen-2-ylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10112467
2-hydroxy-N,N-dimethyl-3-(methylamino)benzamide;3-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobut-3-ene-1,2-dione
CID 142180226
3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795612
3-[[3,6-dioxo-5-[[(1R)-1-thiophen-2-ylpropyl]amino]-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996681
3-[[3,4-dioxo-2-(2-thiophen-2-ylpropan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10237645

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide (CID 20795558) is 2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide is CN(C)C(=O)c1cccc(NC2=C(NC(c3cccs3)C(F)(F)F)C(=O)N(C)C2=O)c1O.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide?
The InChIKey is RMAAWCDAROBPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S/c1-26(2)17(29)10-6-4-7-11(15(10)28)24-13-14(19(31)27(3)18(13)30)25-16(20(21,22)23)12-8-5-9-32-12/h4-9,16,24-25,28H,1-3H3.
What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide?
2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide has a molecular weight of 468.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide is sourced from PubChem (CID 20795558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).