(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

C22H17F6N3O3S — CID 143085871

About (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 143085871) has the molecular formula C22H17F6N3O3S and a molecular weight of 517.45 g/mol. Its IUPAC name is (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 143085871
• Molecular Formula: C22H17F6N3O3S
• Molecular Weight: 517.45 g/mol
• Exact Mass: 517.09
• IUPAC Name: (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(/C=C(\C)C(=O)Nc2nncs2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H17F6N3O3S/c1-12(19(32)30-20-31-29-11-35-20)7-13-3-6-17(18(8-13)33-2)34-10-14-4-5-15(21(23,24)25)9-16(14)22(26,27)28/h3-9,11H,10H2,1-2H3,(H,30,31,32)/b12-7+
• InChIKey: CCYPEWUKYCXNJT-KPKJPENVSA-N
• XLogP: 6.21
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (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) is (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1cc(/C=C(\C)C(=O)Nc2nncs2)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]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is CCYPEWUKYCXNJT-KPKJPENVSA-N. The full InChI is InChI=1S/C22H17F6N3O3S/c1-12(19(32)30-20-31-29-11-35-20)7-13-3-6-17(18(8-13)33-2)34-10-14-4-5-15(21(23,24)25)9-16(14)22(26,27)28/h3-9,11H,10H2,1-2H3,(H,30,31,32)/b12-7+.

What are the key properties of (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?

(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 517.45 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 143085871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).