4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide

C19H18F3NO2S2 — CID 122157598

IUPAC4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H18F3NO2S2/c20-19(21,22)15-5-7-16(8-6-15)25-10-9-23-17(24)13-1-3-14(4-2-13)18-26-11-12-27-18/h1-8,18H,9-12H2,(H,23,24)
InChIKeyVUNMLZAFIVQFIU-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.99
Rot. Bonds6

About 4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide

4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide (PubChem CID 122157598) has the molecular formula C19H18F3NO2S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
PubChem CID122157598
Molecular FormulaC19H18F3NO2S2
Molecular Weight413.49 g/mol
Exact Mass413.07
IUPAC Name4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H18F3NO2S2/c20-19(21,22)15-5-7-16(8-6-15)25-10-9-23-17(24)13-1-3-14(4-2-13)18-26-11-12-27-18/h1-8,18H,9-12H2,(H,23,24)
InChIKeyVUNMLZAFIVQFIU-UHFFFAOYSA-N
XLogP4.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide
CID 8743375
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide
CID 86919802
4-(1,3-dithiolan-2-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7962066
4-fluoro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenoxy]ethylamino]ethyl]benzamide
CID 47059246
N-[2-(3-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 27859219
4-ethoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30350028
2-(4-chlorophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803102
4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide
CID 9482965
2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid
CID 10347504
N-[3-(3-hydroxyphenoxy)propyl]-4-(trifluoromethyl)benzamide
CID 142629548

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide (CID 122157598) is 4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide is O=C(NCCOc1ccc(C(F)(F)F)cc1)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
The InChIKey is VUNMLZAFIVQFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2S2/c20-19(21,22)15-5-7-16(8-6-15)25-10-9-23-17(24)13-1-3-14(4-2-13)18-26-11-12-27-18/h1-8,18H,9-12H2,(H,23,24).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide has a molecular weight of 413.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide is sourced from PubChem (CID 122157598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).