N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide

C30H34ClF4N3O5SSi — CID 171072280

About N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide

N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide (PubChem CID 171072280) has the molecular formula C30H34ClF4N3O5SSi and a molecular weight of 688.22 g/mol. Its IUPAC name is N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide
• PubChem CID: 171072280
• Molecular Formula: C30H34ClF4N3O5SSi
• Molecular Weight: 688.22 g/mol
• Exact Mass: 687.16
• IUPAC Name: N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-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)[C@H](C)O[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C30H34ClF4N3O5SSi/c1-17-24(12-13-26(32)36-17)42-25-16-22(30(33,34)35)23(31)15-21(25)28(40)37-19-10-9-11-20(14-19)44(6,41)38-27(39)18(2)43-45(7,8)29(3,4)5/h9-16,18H,1-8H3,(H,37,40)/t18-,44+/m0/s1
• InChIKey: DXJYHACNOIZEDW-YFZMOFIISA-N
• XLogP: 8.64
• TPSA: 106.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.22
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide (CID 171072280) is N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-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-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-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)[C@H](C)O[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide?

The InChIKey is DXJYHACNOIZEDW-YFZMOFIISA-N. The full InChI is InChI=1S/C30H34ClF4N3O5SSi/c1-17-24(12-13-26(32)36-17)42-25-16-22(30(33,34)35)23(31)15-21(25)28(40)37-19-10-9-11-20(14-19)44(6,41)38-27(39)18(2)43-45(7,8)29(3,4)5/h9-16,18H,1-8H3,(H,37,40)/t18-,44+/m0/s1.

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

N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide has a molecular weight of 688.22 g/mol, XLogP of 8.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 171072280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).