3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C22H23F2N3O5 — CID 44565049

IUPAC3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(F)(F)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C22H23F2N3O5/c1-5-22(23,24)20(14-10-9-11(2)32-14)26-16-15(18(29)19(16)30)25-13-8-6-7-12(17(13)28)21(31)27(3)4/h6-10,20,25-26,28H,5H2,1-4H3/t20-/m0/s1
InChIKeyKMESOOYCTQWBIE-FQEVSTJZSA-N
MW447.44 g/mol
LogP3.53
Rot. Bonds8

About 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 44565049) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID44565049
Molecular FormulaC22H23F2N3O5
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(F)(F)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C22H23F2N3O5/c1-5-22(23,24)20(14-10-9-11(2)32-14)26-16-15(18(29)19(16)30)25-13-8-6-7-12(17(13)28)21(31)27(3)4/h6-10,20,25-26,28H,5H2,1-4H3/t20-/m0/s1
InChIKeyKMESOOYCTQWBIE-FQEVSTJZSA-N
XLogP3.53
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 44565049) is 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCC(F)(F)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1.
What is the InChIKey of 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is KMESOOYCTQWBIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c1-5-22(23,24)20(14-10-9-11(2)32-14)26-16-15(18(29)19(16)30)25-13-8-6-7-12(17(13)28)21(31)27(3)4/h6-10,20,25-26,28H,5H2,1-4H3/t20-/m0/s1.
What are the key properties of 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 447.44 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 44565049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).