(E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

C30H27F2N7O5 — CID 56680311

About (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 56680311) has the molecular formula C30H27F2N7O5 and a molecular weight of 603.59 g/mol. Its IUPAC name is (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 56680311
• Molecular Formula: C30H27F2N7O5
• Molecular Weight: 603.59 g/mol
• Exact Mass: 603.20
• IUPAC Name: (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(-n3cnn(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)c1
• InChI: InChI=1S/C30H27F2N7O5/c1-43-24-9-11-27(44-2)20(13-24)3-12-28(40)36-22-5-7-23(8-6-22)38-19-35-39(29(38)41)16-30(42,15-37-18-33-17-34-37)25-10-4-21(31)14-26(25)32/h3-14,17-19,42H,15-16H2,1-2H3,(H,36,40)/b12-3+/t30-/m0/s1
• InChIKey: ALDREGIOXGQGRA-SHZPJRIYSA-N
• XLogP: 3.16
• TPSA: 138.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.59
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (CID 56680311) is (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(-n3cnn(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)c1.

What is the InChIKey of (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?

The InChIKey is ALDREGIOXGQGRA-SHZPJRIYSA-N. The full InChI is InChI=1S/C30H27F2N7O5/c1-43-24-9-11-27(44-2)20(13-24)3-12-28(40)36-22-5-7-23(8-6-22)38-19-35-39(29(38)41)16-30(42,15-37-18-33-17-34-37)25-10-4-21(31)14-26(25)32/h3-14,17-19,42H,15-16H2,1-2H3,(H,36,40)/b12-3+/t30-/m0/s1.

What are the key properties of (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?

(E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 603.59 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 56680311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).