[(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

C31H31F6N3O5 — CID 162215834

About [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

[(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 162215834) has the molecular formula C31H31F6N3O5 and a molecular weight of 639.59 g/mol. Its IUPAC name is [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

• Compound Name: [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
• PubChem CID: 162215834
• Molecular Formula: C31H31F6N3O5
• Molecular Weight: 639.59 g/mol
• Exact Mass: 639.22
• IUPAC Name: [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
• SMILES: N[C@H](C(=O)Cc1cncc(F)c1OC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C31H31F6N3O5/c32-21-5-1-18(2-6-21)28(19-3-7-22(33)8-4-19)29(38)26(41)11-20-12-39-14-25(34)30(20)45-17-24-13-40-23(15-43-24)16-44-27(42)9-10-31(35,36)37/h1-8,12,14,23-24,28-29,40H,9-11,13,15-17,38H2/t23-,24-,29+/m0/s1
• InChIKey: ZTLLGEZJBNPNGG-NDIVSWGXSA-N
• XLogP: 4.39
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?

The IUPAC name of [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 162215834) is [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

What is the SMILES notation for [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?

The canonical SMILES for [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is N[C@H](C(=O)Cc1cncc(F)c1OC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?

The InChIKey is ZTLLGEZJBNPNGG-NDIVSWGXSA-N. The full InChI is InChI=1S/C31H31F6N3O5/c32-21-5-1-18(2-6-21)28(19-3-7-22(33)8-4-19)29(38)26(41)11-20-12-39-14-25(34)30(20)45-17-24-13-40-23(15-43-24)16-44-27(42)9-10-31(35,36)37/h1-8,12,14,23-24,28-29,40H,9-11,13,15-17,38H2/t23-,24-,29+/m0/s1.

What are the key properties of [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?

[(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 639.59 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 162215834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).