(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C21H19F3N2O3 — CID 99913754

About (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 99913754) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 99913754
• Molecular Formula: C21H19F3N2O3
• Molecular Weight: 404.39 g/mol
• Exact Mass: 404.13
• IUPAC Name: (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: COc1cccc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1OC(C)C
• InChI: InChI=1S/C21H19F3N2O3/c1-13(2)29-19-14(6-4-9-18(19)28-3)10-15(12-25)20(27)26-17-8-5-7-16(11-17)21(22,23)24/h4-11,13H,1-3H3,(H,26,27)/b15-10-
• InChIKey: OXBZBJBXHGSTJB-GDNBJRDFSA-N
• XLogP: 5.05
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.39
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 99913754) is (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is COc1cccc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1OC(C)C.

What is the InChIKey of (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is OXBZBJBXHGSTJB-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-13(2)29-19-14(6-4-9-18(19)28-3)10-15(12-25)20(27)26-17-8-5-7-16(11-17)21(22,23)24/h4-11,13H,1-3H3,(H,26,27)/b15-10-.

What are the key properties of (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 404.39 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 99913754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).