4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide

C23H22F7N5O5 — CID 175381421

About 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide

4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide (PubChem CID 175381421) has the molecular formula C23H22F7N5O5 and a molecular weight of 581.45 g/mol. Its IUPAC name is 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 175381421
• Molecular Formula: C23H22F7N5O5
• Molecular Weight: 581.45 g/mol
• Exact Mass: 581.15
• IUPAC Name: 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
• SMILES: CCn1c([C@H](O)C(F)(F)F)nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(C)ccnc3OC)cc2F)c1=O
• InChI: InChI=1S/C23H22F7N5O5/c1-4-34-19(17(36)23(28,29)30)33-35(22(34)38)13-8-14(40-15(9-24)18(26)27)11(7-12(13)25)20(37)32-16-10(2)5-6-31-21(16)39-3/h5-8,15,17-18,36H,4,9H2,1-3H3,(H,32,37)/t15-,17-/m0/s1
• InChIKey: IUMGVXDASGDUEK-RDJZCZTQSA-N
• XLogP: 3.74
• TPSA: 120.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.45
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide (CID 175381421) is 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide is CCn1c([C@H](O)C(F)(F)F)nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(C)ccnc3OC)cc2F)c1=O.

What is the InChIKey of 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is IUMGVXDASGDUEK-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H22F7N5O5/c1-4-34-19(17(36)23(28,29)30)33-35(22(34)38)13-8-14(40-15(9-24)18(26)27)11(7-12(13)25)20(37)32-16-10(2)5-6-31-21(16)39-3/h5-8,15,17-18,36H,4,9H2,1-3H3,(H,32,37)/t15-,17-/m0/s1.

What are the key properties of 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?

4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 581.45 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 175381421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).