N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide

C27H25F3N4O3 — CID 134469791

About N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide

N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide (PubChem CID 134469791) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide
• PubChem CID: 134469791
• Molecular Formula: C27H25F3N4O3
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide
• SMILES: Cc1nn(-c2cc(O[C@@H](C)c3ccccc3)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1C(C)C
• InChI: InChI=1S/C27H25F3N4O3/c1-15(2)33-17(4)32-34(27(33)36)23-14-24(37-16(3)18-9-6-5-7-10-18)19(13-22(23)30)26(35)31-25-20(28)11-8-12-21(25)29/h5-16H,1-4H3,(H,31,35)/t16-/m0/s1
• InChIKey: JJHOSXJCXLJDHX-INIZCTEOSA-N
• XLogP: 5.73
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide?

The IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide (CID 134469791) is N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide is Cc1nn(-c2cc(O[C@@H](C)c3ccccc3)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1C(C)C.

What is the InChIKey of N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide?

The InChIKey is JJHOSXJCXLJDHX-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-15(2)33-17(4)32-34(27(33)36)23-14-24(37-16(3)18-9-6-5-7-10-18)19(13-22(23)30)26(35)31-25-20(28)11-8-12-21(25)29/h5-16H,1-4H3,(H,31,35)/t16-/m0/s1.

What are the key properties of N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide?

N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide has a molecular weight of 510.52 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(1S)-1-phenylethoxy]benzamide is sourced from PubChem (CID 134469791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).