2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C18H11F5N2OS — CID 3557413

IUPAC2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H11F5N2OS/c19-17(20)27-15-7-5-14(6-8-15)25-16(26)12(10-24)9-11-1-3-13(4-2-11)18(21,22)23/h1-9,17H,(H,25,26)
InChIKeyBBJSLTYIJJYLBR-UHFFFAOYSA-N
MW398.36 g/mol
LogP5.57
Rot. Bonds5

About 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 3557413) has the molecular formula C18H11F5N2OS and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID3557413
Molecular FormulaC18H11F5N2OS
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H11F5N2OS/c19-17(20)27-15-7-5-14(6-8-15)25-16(26)12(10-24)9-11-1-3-13(4-2-11)18(21,22)23/h1-9,17H,(H,25,26)
InChIKeyBBJSLTYIJJYLBR-UHFFFAOYSA-N
XLogP5.57
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2383887
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095105
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2439628
3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4786042
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 18226576
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9030007
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24542247
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8014554
N-[4-(difluoromethylsulfanyl)phenyl]-4-(trifluoromethyl)benzamide
CID 2567810
3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4022534
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide
CID 6038822

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 3557413) is 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is N#CC(=Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is BBJSLTYIJJYLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N2OS/c19-17(20)27-15-7-5-14(6-8-15)25-16(26)12(10-24)9-11-1-3-13(4-2-11)18(21,22)23/h1-9,17H,(H,25,26).
What are the key properties of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 398.36 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 3557413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).