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

C24H27F3N4O3 — CID 134469814

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

N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzamide (PubChem CID 134469814) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 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-[(2S)-pentan-2-yl]oxybenzamide.

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-[(2S)-pentan-2-yl]oxybenzamide
• PubChem CID: 134469814
• Molecular Formula: C24H27F3N4O3
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.20
• IUPAC Name: N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzamide
• SMILES: CCC[C@H](C)Oc1cc(-n2nc(C)n(C(C)C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1F
• InChI: InChI=1S/C24H27F3N4O3/c1-6-8-14(4)34-21-12-20(31-24(33)30(13(2)3)15(5)29-31)19(27)11-16(21)23(32)28-22-17(25)9-7-10-18(22)26/h7,9-14H,6,8H2,1-5H3,(H,28,32)/t14-/m0/s1
• InChIKey: XTXYXRKTKLXTRL-AWEZNQCLSA-N
• XLogP: 5.16
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	5.16
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-[(2S)-pentan-2-yl]oxybenzamide?

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-[(2S)-pentan-2-yl]oxybenzamide (CID 134469814) is N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzamide.

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-[(2S)-pentan-2-yl]oxybenzamide?

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-[(2S)-pentan-2-yl]oxybenzamide is CCC[C@H](C)Oc1cc(-n2nc(C)n(C(C)C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1F.

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-[(2S)-pentan-2-yl]oxybenzamide?

The InChIKey is XTXYXRKTKLXTRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-6-8-14(4)34-21-12-20(31-24(33)30(13(2)3)15(5)29-31)19(27)11-16(21)23(32)28-22-17(25)9-7-10-18(22)26/h7,9-14H,6,8H2,1-5H3,(H,28,32)/t14-/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-[(2S)-pentan-2-yl]oxybenzamide?

N-(2,6-difluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzamide has a molecular weight of 476.50 g/mol, XLogP of 5.16, 8 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-[(2S)-pentan-2-yl]oxybenzamide is sourced from PubChem (CID 134469814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).