[(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

C33H34F6N2O4 — CID 158722421

About [(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

[(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 158722421) has the molecular formula C33H34F6N2O4 and a molecular weight of 636.63 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
• PubChem CID: 158722421
• Molecular Formula: C33H34F6N2O4
• Molecular Weight: 636.63 g/mol
• Exact Mass: 636.24
• IUPAC Name: [(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
• SMILES: N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C(c1cccc(F)c1)c1cccc(F)c1
• InChI: InChI=1S/C33H34F6N2O4/c34-23-7-1-5-21(14-23)31(22-6-2-8-24(35)15-22)32(40)29(42)16-20-4-3-9-28(36)27(20)11-10-26-17-41-25(18-44-26)19-45-30(43)12-13-33(37,38)39/h1-9,14-15,25-26,31-32,41H,10-13,16-19,40H2/t25-,26+,32+/m0/s1
• InChIKey: IKBSBOMXHHHSRP-NSTRGFCRSA-N
• XLogP: 5.55
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 158722421) is [(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

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

The canonical SMILES for [(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C(c1cccc(F)c1)c1cccc(F)c1.

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

The InChIKey is IKBSBOMXHHHSRP-NSTRGFCRSA-N. The full InChI is InChI=1S/C33H34F6N2O4/c34-23-7-1-5-21(14-23)31(22-6-2-8-24(35)15-22)32(40)29(42)16-20-4-3-9-28(36)27(20)11-10-26-17-41-25(18-44-26)19-45-30(43)12-13-33(37,38)39/h1-9,14-15,25-26,31-32,41H,10-13,16-19,40H2/t25-,26+,32+/m0/s1.

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

[(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 636.63 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 158722421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).