N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide

C26H23ClF4N4O4S — CID 171071935

About N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide

N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide (PubChem CID 171071935) has the molecular formula C26H23ClF4N4O4S and a molecular weight of 599.01 g/mol. Its IUPAC name is N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide
• PubChem CID: 171071935
• Molecular Formula: C26H23ClF4N4O4S
• Molecular Weight: 599.01 g/mol
• Exact Mass: 598.11
• IUPAC Name: N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide
• SMILES: Cc1nc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cccc(S(C)(=O)=NC(=O)C2(N)CCC2)c1
• InChI: InChI=1S/C26H23ClF4N4O4S/c1-14-20(7-8-22(28)33-14)39-21-13-18(26(29,30)31)19(27)12-17(21)23(36)34-15-5-3-6-16(11-15)40(2,38)35-24(37)25(32)9-4-10-25/h3,5-8,11-13H,4,9-10,32H2,1-2H3,(H,34,36)
• InChIKey: KLQYPXXZZMAOMR-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 123.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.01
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide (CID 171071935) is N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide is Cc1nc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cccc(S(C)(=O)=NC(=O)C2(N)CCC2)c1.

What is the InChIKey of N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide?

The InChIKey is KLQYPXXZZMAOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N4O4S/c1-14-20(7-8-22(28)33-14)39-21-13-18(26(29,30)31)19(27)12-17(21)23(36)34-15-5-3-6-16(11-15)40(2,38)35-24(37)25(32)9-4-10-25/h3,5-8,11-13H,4,9-10,32H2,1-2H3,(H,34,36).

What are the key properties of N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide?

N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide has a molecular weight of 599.01 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 171071935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).