3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C20H18F3N3O5 — CID 10238257

IUPAC3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(F)(F)F)o1
InChIInChI=1S/C20H18F3N3O5/c1-9-7-8-12(31-9)18(20(21,22)23)25-14-13(16(28)17(14)29)24-11-6-4-5-10(15(11)27)19(30)26(2)3/h4-8,18,24-25,27H,1-3H3/t18-/m0/s1
InChIKeyUJPYCQPUOFQYIE-SFHVURJKSA-N
MW437.37 g/mol
LogP3.05
Rot. Bonds6

About 3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 10238257) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is 3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID10238257
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(F)(F)F)o1
InChIInChI=1S/C20H18F3N3O5/c1-9-7-8-12(31-9)18(20(21,22)23)25-14-13(16(28)17(14)29)24-11-6-4-5-10(15(11)27)19(30)26(2)3/h4-8,18,24-25,27H,1-3H3/t18-/m0/s1
InChIKeyUJPYCQPUOFQYIE-SFHVURJKSA-N
XLogP3.05
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.05
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

Navarixin Anhydrous
CID 9865554
(R)-3-(2-(1-(furan-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10150526
(R)-3-(2-(1-(4-ethylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10237849
3-[[3-[(Dimethylamino)carbonyl]-2-hydroxyphenyl]amino]-4-[[(R)-1-(4-isopropylfuran-2-YL)propyl]amino]cyclobut-3-ene-1,2-dione
CID 10310100
3-(2-((R)-1-(4-sec-butylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44440865
(R)-3-(3,4-dioxo-2-(1-(4-(pentan-3-yl)furan-2-yl)propylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44440866
3-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 88545431
Navarixin
CID 71587743
2-hydroxy-3-(2-(isopropylamino)-3,4-dioxocyclobut-1-enylamino)-N,N-dimethylbenzamide
CID 9966717
3-(3,4-dioxo-2-(pentan-3-ylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 9968028
(R)-2-hydroxy-3-(2-(1-(4-isopropylfuran-2-yl)ethylamino)-3,4-dioxocyclobut-1-enylamino)-N,N-dimethylbenzamide
CID 9978981
(R)-3-(2-(1-(4-cyclohexylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10027494

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 10238257) is 3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(F)(F)F)o1.
What is the InChIKey of 3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is UJPYCQPUOFQYIE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c1-9-7-8-12(31-9)18(20(21,22)23)25-14-13(16(28)17(14)29)24-11-6-4-5-10(15(11)27)19(30)26(2)3/h4-8,18,24-25,27H,1-3H3/t18-/m0/s1.
What are the key properties of 3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 437.37 g/mol, XLogP of 3.05, 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-[[(1S)-2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 10238257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).