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

C19H24F3NO4S — CID 164708071

IUPAC4-[(3aE,6Z,9E)-4-fluoro-6,7-dimethoxy-5,8-dihydrocycloocta[b]thiophen-2-yl]-4,4-difluoro-N-hydroxy-N-propan-2-ylbutanamide
SMILESCO/C1=C(\OC)C/C(F)=c2/cc(C(F)(F)CCC(=O)N(O)C(C)C)s/c2=C/C1
InChIInChI=1S/C19H24F3NO4S/c1-11(2)23(25)18(24)7-8-19(21,22)17-9-12-13(20)10-15(27-4)14(26-3)5-6-16(12)28-17/h6,9,11,25H,5,7-8,10H2,1-4H3/b13-12+,15-14-,16-6+
InChIKeyMCXZKDOPTMDQEC-ZISBPYNMSA-N
MW419.47 g/mol
LogP3.40
Rot. Bonds7

About 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

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 (PubChem CID 164708071) has the molecular formula C19H24F3NO4S and a molecular weight of 419.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(3aE,6Z,9E)-4-fluoro-6,7-dimethoxy-5,8-dihydrocycloocta[b]thiophen-2-yl]-4,4-difluoro-N-hydroxy-N-propan-2-ylbutanamide
PubChem CID164708071
Molecular FormulaC19H24F3NO4S
Molecular Weight419.47 g/mol
Exact Mass419.14
IUPAC Name4-[(3aE,6Z,9E)-4-fluoro-6,7-dimethoxy-5,8-dihydrocycloocta[b]thiophen-2-yl]-4,4-difluoro-N-hydroxy-N-propan-2-ylbutanamide
SMILESCO/C1=C(\OC)C/C(F)=c2/cc(C(F)(F)CCC(=O)N(O)C(C)C)s/c2=C/C1
InChIInChI=1S/C19H24F3NO4S/c1-11(2)23(25)18(24)7-8-19(21,22)17-9-12-13(20)10-15(27-4)14(26-3)5-6-16(12)28-17/h6,9,11,25H,5,7-8,10H2,1-4H3/b13-12+,15-14-,16-6+
InChIKeyMCXZKDOPTMDQEC-ZISBPYNMSA-N
XLogP3.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928612
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide
CID 154980972
bis[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoic acid;4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluoro-N-hydroxy-N-propan-2-ylbutanamide;N-methylpropan-2-amine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
CID 164978681
5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
CID 62866050
4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid
CID 154980988
ethyl 2-(4-bromothiophen-2-yl)-2,2-difluoroacetate
CID 166132555
3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 116838378
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
4-[2,4-di(propan-2-yl)phenyl]-4,4-difluorobutanoic acid
CID 29051981
2,2,3,3-tetrafluoro-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]propanamide
CID 122146702
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO/C1=C(\OC)C/C(F)=c2/cc(C(F)(F)CCC(=O)N(O)C(C)C)s/c2=C/C1.
What is the InChIKey of 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?
The InChIKey is MCXZKDOPTMDQEC-ZISBPYNMSA-N. The full InChI is InChI=1S/C19H24F3NO4S/c1-11(2)23(25)18(24)7-8-19(21,22)17-9-12-13(20)10-15(27-4)14(26-3)5-6-16(12)28-17/h6,9,11,25H,5,7-8,10H2,1-4H3/b13-12+,15-14-,16-6+.
What are the key properties of 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?
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 has a molecular weight of 419.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164708071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).