tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate

C21H20ClF2IN2O4 — CID 162469182

About tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate (PubChem CID 162469182) has the molecular formula C21H20ClF2IN2O4 and a molecular weight of 564.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 162469182
• Molecular Formula: C21H20ClF2IN2O4
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.01
• IUPAC Name: tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(I)c(Cl)c1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C21H20ClF2IN2O4/c1-10(26-20(30)31-21(2,3)4)19(29)27-14-9-8-13(25)17(22)16(14)18(28)15-11(23)6-5-7-12(15)24/h5-10H,1-4H3,(H,26,30)(H,27,29)/t10-/m0/s1
• InChIKey: LPFVSDWGDRLZIN-JTQLQIEISA-N
• XLogP: 5.31
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate (CID 162469182) is tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(I)c(Cl)c1C(=O)c1c(F)cccc1F.

What is the InChIKey of tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate?

The InChIKey is LPFVSDWGDRLZIN-JTQLQIEISA-N. The full InChI is InChI=1S/C21H20ClF2IN2O4/c1-10(26-20(30)31-21(2,3)4)19(29)27-14-9-8-13(25)17(22)16(14)18(28)15-11(23)6-5-7-12(15)24/h5-10H,1-4H3,(H,26,30)(H,27,29)/t10-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 564.75 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162469182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).