4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide

C18H16F3NO3S — CID 31541809

IUPAC4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCSc1ccc(C(=O)CCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO3S/c1-26-15-8-2-12(3-9-15)16(23)10-11-17(24)22-13-4-6-14(7-5-13)25-18(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyIIKMZYNOKJVMIN-UHFFFAOYSA-N
MW383.39 g/mol
LogP4.91
Rot. Bonds7

About 4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide

4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide (PubChem CID 31541809) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
PubChem CID31541809
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Name4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCSc1ccc(C(=O)CCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO3S/c1-26-15-8-2-12(3-9-15)16(23)10-11-17(24)22-13-4-6-14(7-5-13)25-18(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyIIKMZYNOKJVMIN-UHFFFAOYSA-N
XLogP4.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethylphenyl)-N-(4-methylsulfanylphenyl)-4-oxobutanamide
CID 24505212
3-(4-fluorophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 7957157
2-methylsulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]ethanone
CID 142977342
5-hydroxy-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 79198633
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829152
N-(4-methylsulfanylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9179823
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
4-(4-acetylphenoxy)-N-(4-methylsulfanylphenyl)butanamide
CID 27364869
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
N'-(4-methylsulfanylphenyl)butanediamide
CID 142651980
4-amino-N-[4-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119262786
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 8777313

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of 4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide (CID 31541809) is 4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide is CSc1ccc(C(=O)CCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is IIKMZYNOKJVMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S/c1-26-15-8-2-12(3-9-15)16(23)10-11-17(24)22-13-4-6-14(7-5-13)25-18(19,20)21/h2-9H,10-11H2,1H3,(H,22,24).
What are the key properties of 4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide?
4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 383.39 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 31541809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).