(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide

C21H21ClF7N3O3S — CID 168511512

About (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide (PubChem CID 168511512) has the molecular formula C21H21ClF7N3O3S and a molecular weight of 563.92 g/mol. Its IUPAC name is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide
• PubChem CID: 168511512
• Molecular Formula: C21H21ClF7N3O3S
• Molecular Weight: 563.92 g/mol
• Exact Mass: 563.09
• IUPAC Name: (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide
• SMILES: C[C@@](C(=O)NC1CCOCC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C21H21ClF7N3O3S/c1-21(13-10-14(23)12-30-11-13,20(34)31-15-6-8-35-9-7-15)32(19(33)18(22)24)16-2-4-17(5-3-16)36(25,26,27,28)29/h2-5,10-12,15,18H,6-9H2,1H3,(H,31,34)/t18-,21-/m0/s1
• InChIKey: HMHWZUSCYDBMOB-RXVVDRJESA-N
• XLogP: 5.96
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.92
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?

The IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide (CID 168511512) is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide.

What is the SMILES notation for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?

The canonical SMILES for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide is C[C@@](C(=O)NC1CCOCC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?

The InChIKey is HMHWZUSCYDBMOB-RXVVDRJESA-N. The full InChI is InChI=1S/C21H21ClF7N3O3S/c1-21(13-10-14(23)12-30-11-13,20(34)31-15-6-8-35-9-7-15)32(19(33)18(22)24)16-2-4-17(5-3-16)36(25,26,27,28)29/h2-5,10-12,15,18H,6-9H2,1H3,(H,31,34)/t18-,21-/m0/s1.

What are the key properties of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide has a molecular weight of 563.92 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 168511512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).