[(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C31H32F7N5O5 — CID 90279348

About [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90279348) has the molecular formula C31H32F7N5O5 and a molecular weight of 687.61 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 90279348
• Molecular Formula: C31H32F7N5O5
• Molecular Weight: 687.61 g/mol
• Exact Mass: 687.23
• IUPAC Name: [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
• SMILES: NC(=O)[C@@H](Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C31H32F7N5O5/c32-24-13-40-14-25(23(24)11-10-22-12-41-20(15-46-22)16-47-29(45)42-17-30(33,34)35)43-27(28(39)44)26(18-4-2-1-3-5-18)19-6-8-21(9-7-19)48-31(36,37)38/h1-9,13-14,20,22,26-27,41,43H,10-12,15-17H2,(H2,39,44)(H,42,45)/t20-,22+,26?,27-/m0/s1
• InChIKey: SIWJWVYSZSOIOD-UCLFMEADSA-N
• XLogP: 4.80
• TPSA: 136.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 90279348) is [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is NC(=O)[C@@H](Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is SIWJWVYSZSOIOD-UCLFMEADSA-N. The full InChI is InChI=1S/C31H32F7N5O5/c32-24-13-40-14-25(23(24)11-10-22-12-41-20(15-46-22)16-47-29(45)42-17-30(33,34)35)43-27(28(39)44)26(18-4-2-1-3-5-18)19-6-8-21(9-7-19)48-31(36,37)38/h1-9,13-14,20,22,26-27,41,43H,10-12,15-17H2,(H2,39,44)(H,42,45)/t20-,22+,26?,27-/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

[(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 687.61 g/mol, XLogP of 4.80, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90279348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).