4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide

C19H23F3N2O5S — CID 154981017

IUPAC4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide
SMILESCC(CC1Oc2cc3sc(C(F)(F)CCC(=O)N(O)C(C)C)cc3c(F)c2O1)NO
InChIInChI=1S/C19H23F3N2O5S/c1-9(2)24(27)15(25)4-5-19(21,22)14-7-11-13(30-14)8-12-18(17(11)20)29-16(28-12)6-10(3)23-26/h7-10,16,23,26-27H,4-6H2,1-3H3
InChIKeyVVUDHQSICPPTCL-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.39
Rot. Bonds8

About 4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide

4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide (PubChem CID 154981017) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is 4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide
PubChem CID154981017
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC Name4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide
SMILESCC(CC1Oc2cc3sc(C(F)(F)CCC(=O)N(O)C(C)C)cc3c(F)c2O1)NO
InChIInChI=1S/C19H23F3N2O5S/c1-9(2)24(27)15(25)4-5-19(21,22)14-7-11-13(30-14)8-12-18(17(11)20)29-16(28-12)6-10(3)23-26/h7-10,16,23,26-27H,4-6H2,1-3H3
InChIKeyVVUDHQSICPPTCL-UHFFFAOYSA-N
XLogP4.39
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3aE,6Z,9E)-4-fluoro-6,7-dimethoxy-5,8-dihydrocycloocta[b]thiophen-2-yl]-4,4-difluoro-N-hydroxy-N-propan-2-ylbutanamide
CID 164708071
4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid
CID 154980988
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765
4,4-difluoro-N,N-di(propan-2-yl)-4-trimethylsilylbutanamide
CID 139050368
(2S)-4-[4-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531576
4-amino-N,4-dimethyl-N-(2,4,5-trimethylphenyl)pentanamide
CID 115157554
(4,6-difluoro-1-benzothiophen-2-yl)methyl acetate
CID 18691611
4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid
CID 134395901
4-amino-4-methyl-N-(2-methylpropoxy)pentanamide
CID 82723032
4-amino-N-(5-chloro-2-fluorophenyl)-N-methylpentanamide
CID 115156651
N-(2-amino-5-chlorophenyl)-N,4-dimethylpentanamide
CID 107465588
4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928839

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide?
The IUPAC name of 4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide (CID 154981017) is 4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide.
What is the SMILES notation for 4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide?
The canonical SMILES for 4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide is CC(CC1Oc2cc3sc(C(F)(F)CCC(=O)N(O)C(C)C)cc3c(F)c2O1)NO.
What is the InChIKey of 4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide?
The InChIKey is VVUDHQSICPPTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O5S/c1-9(2)24(27)15(25)4-5-19(21,22)14-7-11-13(30-14)8-12-18(17(11)20)29-16(28-12)6-10(3)23-26/h7-10,16,23,26-27H,4-6H2,1-3H3.
What are the key properties of 4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide?
4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide has a molecular weight of 448.46 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-[8-fluoro-2-[2-(hydroxyamino)propyl]thieno[2,3-f][1,3]benzodioxol-6-yl]-N-hydroxy-N-propan-2-ylbutanamide is sourced from PubChem (CID 154981017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).