5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C23H19F7N4O3 — CID 134474495

About 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134474495) has the molecular formula C23H19F7N4O3 and a molecular weight of 532.42 g/mol. Its IUPAC name is 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 134474495
• Molecular Formula: C23H19F7N4O3
• Molecular Weight: 532.42 g/mol
• Exact Mass: 532.13
• IUPAC Name: 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: C[C@H](Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1ccccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H19F7N4O3/c1-12(22(25,26)27)37-18-11-17(34-21(36)33-9-5-4-8-19(33)32-34)15(24)10-13(18)20(35)31-16-7-3-2-6-14(16)23(28,29)30/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,31,35)/t12-/m0/s1
• InChIKey: QSPWXMNXQYNGOC-LBPRGKRZSA-N
• XLogP: 5.11
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.42
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134474495) is 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@H](Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1ccccc1C(F)(F)F)C(F)(F)F.

What is the InChIKey of 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is QSPWXMNXQYNGOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H19F7N4O3/c1-12(22(25,26)27)37-18-11-17(34-21(36)33-9-5-4-8-19(33)32-34)15(24)10-13(18)20(35)31-16-7-3-2-6-14(16)23(28,29)30/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,31,35)/t12-/m0/s1.

What are the key properties of 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 532.42 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134474495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).