tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate

C26H27F7IN3O4 — CID 12054405

About tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate (PubChem CID 12054405) has the molecular formula C26H27F7IN3O4 and a molecular weight of 705.41 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate
• PubChem CID: 12054405
• Molecular Formula: C26H27F7IN3O4
• Molecular Weight: 705.41 g/mol
• Exact Mass: 705.09
• IUPAC Name: tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate
• SMILES: Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H27F7IN3O4/c1-14-13-15(24(27,25(28,29)30)26(31,32)33)9-10-18(14)37-20(38)16-7-5-8-17(34)19(16)21(39)35-11-6-12-36-22(40)41-23(2,3)4/h5,7-10,13H,6,11-12H2,1-4H3,(H,35,39)(H,36,40)(H,37,38)
• InChIKey: PWAIKCWCGUNNHR-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.41
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate (CID 12054405) is tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate?

The InChIKey is PWAIKCWCGUNNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F7IN3O4/c1-14-13-15(24(27,25(28,29)30)26(31,32)33)9-10-18(14)37-20(38)16-7-5-8-17(34)19(16)21(39)35-11-6-12-36-22(40)41-23(2,3)4/h5,7-10,13H,6,11-12H2,1-4H3,(H,35,39)(H,36,40)(H,37,38).

What are the key properties of tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate?

tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate has a molecular weight of 705.41 g/mol, XLogP of 6.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate is sourced from PubChem (CID 12054405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).