tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate

C27H26F6N4O5 — CID 144987965

About tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate

tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (PubChem CID 144987965) has the molecular formula C27H26F6N4O5 and a molecular weight of 600.52 g/mol. Its IUPAC name is tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
• PubChem CID: 144987965
• Molecular Formula: C27H26F6N4O5
• Molecular Weight: 600.52 g/mol
• Exact Mass: 600.18
• IUPAC Name: tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(-c3cc(-c4ccc(OCC(F)F)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)O1
• InChI: InChI=1S/C27H26F6N4O5/c1-25(2,3)41-24(38)35-23-36-26(4,11-21(40-23)27(31,32)33)16-9-14(5-7-17(16)28)20-10-19(37-42-20)18-8-6-15(12-34-18)39-13-22(29)30/h5-10,12,21-22H,11,13H2,1-4H3,(H,35,36,38)/t21-,26-/m0/s1
• InChIKey: CUPUUCLNEVEKSU-LVXARBLLSA-N
• XLogP: 6.63
• TPSA: 108.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.52
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (CID 144987965) is tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(-c3cc(-c4ccc(OCC(F)F)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)O1.

What is the InChIKey of tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

The InChIKey is CUPUUCLNEVEKSU-LVXARBLLSA-N. The full InChI is InChI=1S/C27H26F6N4O5/c1-25(2,3)41-24(38)35-23-36-26(4,11-21(40-23)27(31,32)33)16-9-14(5-7-17(16)28)20-10-19(37-42-20)18-8-6-15(12-34-18)39-13-22(29)30/h5-10,12,21-22H,11,13H2,1-4H3,(H,35,36,38)/t21-,26-/m0/s1.

What are the key properties of tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate has a molecular weight of 600.52 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S,6S)-4-[5-[3-[5-(2,2-difluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 144987965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).