N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C22H19ClF5N3O3 — CID 163200383

About N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 163200383) has the molecular formula C22H19ClF5N3O3 and a molecular weight of 503.86 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 163200383
• Molecular Formula: C22H19ClF5N3O3
• Molecular Weight: 503.86 g/mol
• Exact Mass: 503.10
• IUPAC Name: N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)nc1[C@@H](C)O
• InChI: InChI=1S/C22H19ClF5N3O3/c1-10-9-31(30-19(10)11(2)32)17-8-18(34-12(3)22(26,27)28)13(7-16(17)25)21(33)29-20-14(23)5-4-6-15(20)24/h4-9,11-12,32H,1-3H3,(H,29,33)/t11-,12+/m1/s1
• InChIKey: TXMAGXRBNNNWFW-NEPJUHHUSA-N
• XLogP: 5.75
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.86
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 163200383) is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-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-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)nc1[C@@H](C)O.

What is the InChIKey of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is TXMAGXRBNNNWFW-NEPJUHHUSA-N. The full InChI is InChI=1S/C22H19ClF5N3O3/c1-10-9-31(30-19(10)11(2)32)17-8-18(34-12(3)22(26,27)28)13(7-16(17)25)21(33)29-20-14(23)5-4-6-15(20)24/h4-9,11-12,32H,1-3H3,(H,29,33)/t11-,12+/m1/s1.

What are the key properties of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 503.86 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-[(1R)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 163200383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).