tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate

C26H35F4N3O5 — CID 167306168

About tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate

tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate (PubChem CID 167306168) has the molecular formula C26H35F4N3O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
• PubChem CID: 167306168
• Molecular Formula: C26H35F4N3O5
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.25
• IUPAC Name: tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
• SMILES: CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1CO
• InChI: InChI=1S/C26H35F4N3O5/c1-13(22(35)31-12-26(28,29)30)17-10-18(27)19(9-16(17)11-34)32-23(36)21(33-24(37)38-25(2,3)4)20(14-5-6-14)15-7-8-15/h9-10,13-15,20-21,34H,5-8,11-12H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)
• InChIKey: UMLMZWTVBCEQRH-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate (CID 167306168) is tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate is CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1CO.

What is the InChIKey of tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

The InChIKey is UMLMZWTVBCEQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F4N3O5/c1-13(22(35)31-12-26(28,29)30)17-10-18(27)19(9-16(17)11-34)32-23(36)21(33-24(37)38-25(2,3)4)20(14-5-6-14)15-7-8-15/h9-10,13-15,20-21,34H,5-8,11-12H2,1-4H3,(H,31,35)(H,32,36)(H,33,37).

What are the key properties of tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate has a molecular weight of 545.57 g/mol, XLogP of 4.37, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1,1-dicyclopropyl-3-[2-fluoro-5-(hydroxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167306168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).