N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide

C25H23F2N5O2 — CID 67879661

About N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide

N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide (PubChem CID 67879661) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide
• PubChem CID: 67879661
• Molecular Formula: C25H23F2N5O2
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.18
• IUPAC Name: N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(/C=C/c2ccn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2)cc1
• InChI: InChI=1S/C25H23F2N5O2/c1-18(33)30-22-7-4-19(5-8-22)2-3-20-10-11-31(13-20)14-25(34,15-32-17-28-16-29-32)23-9-6-21(26)12-24(23)27/h2-13,16-17,34H,14-15H2,1H3,(H,30,33)/b3-2+
• InChIKey: DBIRTTLMHTZCMF-NSCUHMNNSA-N
• XLogP: 4.07
• TPSA: 84.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide?

The IUPAC name of N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide (CID 67879661) is N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide?

The canonical SMILES for N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/c2ccn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2)cc1.

What is the InChIKey of N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide?

The InChIKey is DBIRTTLMHTZCMF-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-18(33)30-22-7-4-19(5-8-22)2-3-20-10-11-31(13-20)14-25(34,15-32-17-28-16-29-32)23-9-6-21(26)12-24(23)27/h2-13,16-17,34H,14-15H2,1H3,(H,30,33)/b3-2+.

What are the key properties of N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide?

N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide has a molecular weight of 463.49 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide is sourced from PubChem (CID 67879661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).