N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide

C20H19F3N4O2S — CID 87926972

IUPACN-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide
SMILESCCN(C#N)C(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O2S/c1-2-27(13-24)18(28)17(12-14-6-4-3-5-7-14)26-19(29)25-15-8-10-16(11-9-15)30-20(21,22)23/h3-11,17H,2,12H2,1H3,(H2,25,26,29)
InChIKeyWMGMUIJYYLKVRU-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.36
Rot. Bonds7

About N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide

N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide (PubChem CID 87926972) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide.

Molecular Properties

Compound NameN-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide
PubChem CID87926972
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC NameN-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide
SMILESCCN(C#N)C(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O2S/c1-2-27(13-24)18(28)17(12-14-6-4-3-5-7-14)26-19(29)25-15-8-10-16(11-9-15)30-20(21,22)23/h3-11,17H,2,12H2,1H3,(H2,25,26,29)
InChIKeyWMGMUIJYYLKVRU-UHFFFAOYSA-N
XLogP4.36
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide?
The IUPAC name of N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide (CID 87926972) is N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide.
What is the SMILES notation for N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide?
The canonical SMILES for N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide is CCN(C#N)C(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide?
The InChIKey is WMGMUIJYYLKVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-2-27(13-24)18(28)17(12-14-6-4-3-5-7-14)26-19(29)25-15-8-10-16(11-9-15)30-20(21,22)23/h3-11,17H,2,12H2,1H3,(H2,25,26,29).
What are the key properties of N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide?
N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide has a molecular weight of 436.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N-ethyl-3-phenyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide is sourced from PubChem (CID 87926972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).