(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide

C23H18F4N4O3S — CID 11260667

IUPAC(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(F)cc3C(F)(F)F)c(OC)c2)s1
InChIInChI=1S/C23H18F4N4O3S/c1-3-20-30-31-22(35-20)29-21(32)15(11-28)8-13-4-7-18(19(9-13)33-2)34-12-14-5-6-16(24)10-17(14)23(25,26)27/h4-10H,3,12H2,1-2H3,(H,29,31,32)/b15-8+
InChIKeyUYBHBHMTTKXMDG-OVCLIPMQSA-N
MW506.48 g/mol
LogP5.39
Rot. Bonds8

About (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide

(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 11260667) has the molecular formula C23H18F4N4O3S and a molecular weight of 506.48 g/mol. Its IUPAC name is (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide
PubChem CID11260667
Molecular FormulaC23H18F4N4O3S
Molecular Weight506.48 g/mol
Exact Mass506.10
IUPAC Name(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(F)cc3C(F)(F)F)c(OC)c2)s1
InChIInChI=1S/C23H18F4N4O3S/c1-3-20-30-31-22(35-20)29-21(32)15(11-28)8-13-4-7-18(19(9-13)33-2)34-12-14-5-6-16(24)10-17(14)23(25,26)27/h4-10H,3,12H2,1-2H3,(H,29,31,32)/b15-8+
InChIKeyUYBHBHMTTKXMDG-OVCLIPMQSA-N
XLogP5.39
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide (CID 11260667) is (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide is CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(F)cc3C(F)(F)F)c(OC)c2)s1.
What is the InChIKey of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is UYBHBHMTTKXMDG-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H18F4N4O3S/c1-3-20-30-31-22(35-20)29-21(32)15(11-28)8-13-4-7-18(19(9-13)33-2)34-12-14-5-6-16(24)10-17(14)23(25,26)27/h4-10H,3,12H2,1-2H3,(H,29,31,32)/b15-8+.
What are the key properties of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide?
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 506.48 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 11260667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).