N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide

C22H21F4NO4S — CID 164708072

IUPACN-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide
SMILESCOc1cc2cc(C(F)(F)CCC(=O)N(O)C(F)(CF)c3ccccc3)sc2cc1OC
InChIInChI=1S/C22H21F4NO4S/c1-30-16-10-14-11-19(32-18(14)12-17(16)31-2)21(24,25)9-8-20(28)27(29)22(26,13-23)15-6-4-3-5-7-15/h3-7,10-12,29H,8-9,13H2,1-2H3
InChIKeyMOADRFQBGGEIQC-UHFFFAOYSA-N
MW471.47 g/mol
LogP5.80
Rot. Bonds9

About N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide

N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide (PubChem CID 164708072) has the molecular formula C22H21F4NO4S and a molecular weight of 471.47 g/mol. Its IUPAC name is N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide.

Molecular Properties

Compound NameN-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide
PubChem CID164708072
Molecular FormulaC22H21F4NO4S
Molecular Weight471.47 g/mol
Exact Mass471.11
IUPAC NameN-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide
SMILESCOc1cc2cc(C(F)(F)CCC(=O)N(O)C(F)(CF)c3ccccc3)sc2cc1OC
InChIInChI=1S/C22H21F4NO4S/c1-30-16-10-14-11-19(32-18(14)12-17(16)31-2)21(24,25)9-8-20(28)27(29)22(26,13-23)15-6-4-3-5-7-15/h3-7,10-12,29H,8-9,13H2,1-2H3
InChIKeyMOADRFQBGGEIQC-UHFFFAOYSA-N
XLogP5.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide
CID 154981015
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide
CID 154980972
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
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide
CID 166928569
N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide
CID 166928843
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
4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid
CID 154980988
ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate
CID 67872799
(5,6-dimethoxy-1-benzothiophen-2-yl) hydrogen carbonate
CID 69363349
1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid
CID 166928621
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
(3-methoxynaphthalen-2-yl)-diphenylmethanol
CID 135034011

Frequently Asked Questions

What is the IUPAC name of N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide?
The IUPAC name of N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide (CID 164708072) is N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide.
What is the SMILES notation for N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide?
The canonical SMILES for N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide is COc1cc2cc(C(F)(F)CCC(=O)N(O)C(F)(CF)c3ccccc3)sc2cc1OC.
What is the InChIKey of N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide?
The InChIKey is MOADRFQBGGEIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO4S/c1-30-16-10-14-11-19(32-18(14)12-17(16)31-2)21(24,25)9-8-20(28)27(29)22(26,13-23)15-6-4-3-5-7-15/h3-7,10-12,29H,8-9,13H2,1-2H3.
What are the key properties of N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide?
N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide has a molecular weight of 471.47 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide is sourced from PubChem (CID 164708072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).