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

C26H32F4N4O4 — CID 166470616

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

tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate (PubChem CID 166470616) has the molecular formula C26H32F4N4O4 and a molecular weight of 540.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 166470616
• Molecular Formula: C26H32F4N4O4
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.24
• IUPAC Name: tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1C#N
• InChI: InChI=1S/C26H32F4N4O4/c1-13(22(35)32-12-26(28,29)30)17-10-18(27)19(9-16(17)11-31)33-23(36)21(34-24(37)38-25(2,3)4)20(14-5-6-14)15-7-8-15/h9-10,13-15,20-21H,5-8,12H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)/t13?,21-/m0/s1
• InChIKey: WVVWTJPWMYHNOW-KCSFHACMSA-N
• XLogP: 4.75
• TPSA: 120.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate (CID 166470616) is tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate is CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1C#N.

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

The InChIKey is WVVWTJPWMYHNOW-KCSFHACMSA-N. The full InChI is InChI=1S/C26H32F4N4O4/c1-13(22(35)32-12-26(28,29)30)17-10-18(27)19(9-16(17)11-31)33-23(36)21(34-24(37)38-25(2,3)4)20(14-5-6-14)15-7-8-15/h9-10,13-15,20-21H,5-8,12H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)/t13?,21-/m0/s1.

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

tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate has a molecular weight of 540.56 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166470616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).