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

C23H16F2N2OS — CID 2095105

IUPAC(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H16F2N2OS/c24-23(25)29-21-12-10-20(11-13-21)27-22(28)19(15-26)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-14,23H,(H,27,28)/b19-14-
InChIKeyWCJMURHJHZSEIQ-RGEXLXHISA-N
MW406.46 g/mol
LogP6.21
Rot. Bonds6

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

(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide (PubChem CID 2095105) has the molecular formula C23H16F2N2OS and a molecular weight of 406.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
PubChem CID2095105
Molecular FormulaC23H16F2N2OS
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H16F2N2OS/c24-23(25)29-21-12-10-20(11-13-21)27-22(28)19(15-26)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-14,23H,(H,27,28)/b19-14-
InChIKeyWCJMURHJHZSEIQ-RGEXLXHISA-N
XLogP6.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 56.21
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
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 3557413
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2439628
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
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-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9030007
(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-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 2094524
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 7966854
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8014554
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496
(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 (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide (CID 2095105) is (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide is N#C/C(=C/c1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide?
The InChIKey is WCJMURHJHZSEIQ-RGEXLXHISA-N. The full InChI is InChI=1S/C23H16F2N2OS/c24-23(25)29-21-12-10-20(11-13-21)27-22(28)19(15-26)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-14,23H,(H,27,28)/b19-14-.
What are the key properties of (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide?
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide has a molecular weight of 406.46 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide is sourced from PubChem (CID 2095105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).