ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide

C21H27F3N2O3S — CID 161331358

IUPACethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide
SMILESCC.CC(CNCc1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1)C(=O)NO
InChIInChI=1S/C19H21F3N2O3S.C2H6/c1-13(18(25)24-26)10-23-11-14-2-6-16(7-3-14)27-12-15-4-8-17(9-5-15)28-19(20,21)22;1-2/h2-9,13,23,26H,10-12H2,1H3,(H,24,25);1-2H3
InChIKeyVLLODUPQNUSHCY-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.13
Rot. Bonds9

About ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide

ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide (PubChem CID 161331358) has the molecular formula C21H27F3N2O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide.

Molecular Properties

Compound Nameethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide
PubChem CID161331358
Molecular FormulaC21H27F3N2O3S
Molecular Weight444.52 g/mol
Exact Mass444.17
IUPAC Nameethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide
SMILESCC.CC(CNCc1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1)C(=O)NO
InChIInChI=1S/C19H21F3N2O3S.C2H6/c1-13(18(25)24-26)10-23-11-14-2-6-16(7-3-14)27-12-15-4-8-17(9-5-15)28-19(20,21)22;1-2/h2-9,13,23,26H,10-12H2,1H3,(H,24,25);1-2H3
InChIKeyVLLODUPQNUSHCY-UHFFFAOYSA-N
XLogP5.13
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.13
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115764125
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115757686
4-methyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-2-ol
CID 111448770
N-(2-methylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetamide
CID 115621832
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol
CID 66176743
methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]acetate
CID 2800845
(2R)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 40761793
1-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17290395
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133636

Frequently Asked Questions

What is the IUPAC name of ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide?
The IUPAC name of ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide (CID 161331358) is ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide.
What is the SMILES notation for ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide?
The canonical SMILES for ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide is CC.CC(CNCc1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1)C(=O)NO.
What is the InChIKey of ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide?
The InChIKey is VLLODUPQNUSHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S.C2H6/c1-13(18(25)24-26)10-23-11-14-2-6-16(7-3-14)27-12-15-4-8-17(9-5-15)28-19(20,21)22;1-2/h2-9,13,23,26H,10-12H2,1H3,(H,24,25);1-2H3.
What are the key properties of ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide?
ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide has a molecular weight of 444.52 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide is sourced from PubChem (CID 161331358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).