3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide

C23H26FN3O6 — CID 118797753

IUPAC3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1ccc(C(NC2C(=O)C(=O)C2Nc2cccc(C(=O)N(C)C)c2O)C2(CF)COC2)o1
InChIInChI=1S/C23H26FN3O6/c1-12-7-8-15(33-12)21(23(9-24)10-32-11-23)26-17-16(19(29)20(17)30)25-14-6-4-5-13(18(14)28)22(31)27(2)3/h4-8,16-17,21,25-26,28H,9-11H2,1-3H3
InChIKeyQAYVRJAZFDSMGE-UHFFFAOYSA-N
MW459.47 g/mol
LogP1.61
Rot. Bonds8

About 3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 118797753) has the molecular formula C23H26FN3O6 and a molecular weight of 459.47 g/mol. Its IUPAC name is 3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID118797753
Molecular FormulaC23H26FN3O6
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1ccc(C(NC2C(=O)C(=O)C2Nc2cccc(C(=O)N(C)C)c2O)C2(CF)COC2)o1
InChIInChI=1S/C23H26FN3O6/c1-12-7-8-15(33-12)21(23(9-24)10-32-11-23)26-17-16(19(29)20(17)30)25-14-6-4-5-13(18(14)28)22(31)27(2)3/h4-8,16-17,21,25-26,28H,9-11H2,1-3H3
InChIKeyQAYVRJAZFDSMGE-UHFFFAOYSA-N
XLogP1.61
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide
CID 129012348
6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide
CID 118797786
methyl (2R)-1-[2-hydroxy-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate
CID 118797758
tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate
CID 118797757
6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide
CID 118797767
2-hydroxy-N-methyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 71525885
3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 71526251
3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736015
3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856743
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide
CID 135493113
2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]benzamide
CID 58597672

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 118797753) is 3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1ccc(C(NC2C(=O)C(=O)C2Nc2cccc(C(=O)N(C)C)c2O)C2(CF)COC2)o1.
What is the InChIKey of 3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is QAYVRJAZFDSMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O6/c1-12-7-8-15(33-12)21(23(9-24)10-32-11-23)26-17-16(19(29)20(17)30)25-14-6-4-5-13(18(14)28)22(31)27(2)3/h4-8,16-17,21,25-26,28H,9-11H2,1-3H3.
What are the key properties of 3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 459.47 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 118797753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).