3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C19H16F3N3O4S — CID 58736300

IUPAC3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cccs3)C(F)(F)F)c(=O)c2=O)c1O
InChIInChI=1S/C19H16F3N3O4S/c1-25(2)18(29)9-5-3-6-10(14(9)26)23-12-13(16(28)15(12)27)24-17(19(20,21)22)11-7-4-8-30-11/h3-8,17,23-24,26H,1-2H3/t17-/m0/s1
InChIKeyYICXGDAJTFDOGF-KRWDZBQOSA-N
MW439.42 g/mol
LogP3.21
Rot. Bonds6

About 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 58736300) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID58736300
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cccs3)C(F)(F)F)c(=O)c2=O)c1O
InChIInChI=1S/C19H16F3N3O4S/c1-25(2)18(29)9-5-3-6-10(14(9)26)23-12-13(16(28)15(12)27)24-17(19(20,21)22)11-7-4-8-30-11/h3-8,17,23-24,26H,1-2H3/t17-/m0/s1
InChIKeyYICXGDAJTFDOGF-KRWDZBQOSA-N
XLogP3.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3,4-dioxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
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-[[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-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide
CID 20795558
3-[[2-[[(1S)-1-(5-chlorofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 44565098
3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736403
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-[[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-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736181
3-[[3,4-dioxo-2-(2-thiophen-2-ylpropan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10237645
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylthiophen-2-yl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735826
2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 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) is 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cccs3)C(F)(F)F)c(=O)c2=O)c1O.
What is the InChIKey of 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is YICXGDAJTFDOGF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-25(2)18(29)9-5-3-6-10(14(9)26)23-12-13(16(28)15(12)27)24-17(19(20,21)22)11-7-4-8-30-11/h3-8,17,23-24,26H,1-2H3/t17-/m0/s1.
What are the key properties of 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 439.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 58736300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).