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

C22H18ClF5N4O3 — CID 134473931

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

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134473931) has the molecular formula C22H18ClF5N4O3 and a molecular weight of 516.85 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 134473931
• Molecular Formula: C22H18ClF5N4O3
• Molecular Weight: 516.85 g/mol
• Exact Mass: 516.10
• IUPAC Name: N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: C[C@H](Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
• InChI: InChI=1S/C22H18ClF5N4O3/c1-11(22(26,27)28)35-17-10-16(32-21(34)31-8-3-2-7-18(31)30-32)15(25)9-12(17)20(33)29-19-13(23)5-4-6-14(19)24/h4-6,9-11H,2-3,7-8H2,1H3,(H,29,33)/t11-/m0/s1
• InChIKey: KUNGBODGPOJYPR-NSHDSACASA-N
• XLogP: 4.88
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.85
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134473931) is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

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

The canonical SMILES for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@H](Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F.

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

The InChIKey is KUNGBODGPOJYPR-NSHDSACASA-N. The full InChI is InChI=1S/C22H18ClF5N4O3/c1-11(22(26,27)28)35-17-10-16(32-21(34)31-8-3-2-7-18(31)30-32)15(25)9-12(17)20(33)29-19-13(23)5-4-6-14(19)24/h4-6,9-11H,2-3,7-8H2,1H3,(H,29,33)/t11-/m0/s1.

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

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 516.85 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134473931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).