(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide

C26H22F6N4O3S — CID 11421901

IUPAC(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H22F6N4O3S/c1-24(2,3)22-35-36-23(40-22)34-21(37)16(12-33)9-14-5-8-19(20(10-14)38-4)39-13-15-6-7-17(25(27,28)29)11-18(15)26(30,31)32/h5-11H,13H2,1-4H3,(H,34,36,37)/b16-9+
InChIKeySMSNPEJAPIZWOZ-CXUHLZMHSA-N
MW584.54 g/mol
LogP7.01
Rot. Bonds7

About (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide

(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide (PubChem CID 11421901) has the molecular formula C26H22F6N4O3S and a molecular weight of 584.54 g/mol. Its IUPAC name is (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
PubChem CID11421901
Molecular FormulaC26H22F6N4O3S
Molecular Weight584.54 g/mol
Exact Mass584.13
IUPAC Name(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H22F6N4O3S/c1-24(2,3)22-35-36-23(40-22)34-21(37)16(12-33)9-14-5-8-19(20(10-14)38-4)39-13-15-6-7-17(25(27,28)29)11-18(15)26(30,31)32/h5-11H,13H2,1-4H3,(H,34,36,37)/b16-9+
InChIKeySMSNPEJAPIZWOZ-CXUHLZMHSA-N
XLogP7.01
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 57.01
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'}

Analyze (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide with MolForge

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Related Compounds

(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 11191381
3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid
CID 151393167
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 146018262
(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 143085871
(Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912276
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 170910296
methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate
CID 151454507
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 17279952
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19212509
3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide
CID 72813232

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide (CID 11421901) is (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?
The InChIKey is SMSNPEJAPIZWOZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C26H22F6N4O3S/c1-24(2,3)22-35-36-23(40-22)34-21(37)16(12-33)9-14-5-8-19(20(10-14)38-4)39-13-15-6-7-17(25(27,28)29)11-18(15)26(30,31)32/h5-11H,13H2,1-4H3,(H,34,36,37)/b16-9+.
What are the key properties of (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?
(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide has a molecular weight of 584.54 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 11421901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).