3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide

C20H18F6N2O2S — CID 3619896

IUPAC3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCSCCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O2S/c21-19(22,23)13-3-1-5-15(11-13)27-17(29)7-9-31-10-8-18(30)28-16-6-2-4-14(12-16)20(24,25)26/h1-6,11-12H,7-10H2,(H,27,29)(H,28,30)
InChIKeyCBOINDWEAFPCSW-UHFFFAOYSA-N
MW464.43 g/mol
LogP5.81
Rot. Bonds8

About 3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide

3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 3619896) has the molecular formula C20H18F6N2O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID3619896
Molecular FormulaC20H18F6N2O2S
Molecular Weight464.43 g/mol
Exact Mass464.10
IUPAC Name3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCSCCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O2S/c21-19(22,23)13-3-1-5-15(11-13)27-17(29)7-9-31-10-8-18(30)28-16-6-2-4-14(12-16)20(24,25)26/h1-6,11-12H,7-10H2,(H,27,29)(H,28,30)
InChIKeyCBOINDWEAFPCSW-UHFFFAOYSA-N
XLogP5.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
CID 89006052
CID 89006052
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
CID 12857135
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
3-(3-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109040733
3-(diethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109030749
N-(3-chlorophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109037972
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8762528
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4286052
3-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109012118

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide (CID 3619896) is 3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCSCCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CBOINDWEAFPCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O2S/c21-19(22,23)13-3-1-5-15(11-13)27-17(29)7-9-31-10-8-18(30)28-16-6-2-4-14(12-16)20(24,25)26/h1-6,11-12H,7-10H2,(H,27,29)(H,28,30).
What are the key properties of 3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 464.43 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 3619896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).