[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene

C31H34F6N4O4 — CID 144589127

About [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene

[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene (PubChem CID 144589127) has the molecular formula C31H34F6N4O4 and a molecular weight of 640.63 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene
• PubChem CID: 144589127
• Molecular Formula: C31H34F6N4O4
• Molecular Weight: 640.63 g/mol
• Exact Mass: 640.25
• IUPAC Name: [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene
• SMILES: Fc1ccc(Cc2ccc(F)cc2)cc1.NCC(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
• InChI: InChI=1S/C18H24F4N4O4.C13H10F2/c19-14-2-1-3-15(26-16(27)6-23)13(14)5-4-12-7-24-11(8-29-12)9-30-17(28)25-10-18(20,21)22;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-3,11-12,24H,4-10,23H2,(H,25,28)(H,26,27);1-8H,9H2/t11-,12+;/m0./s1
• InChIKey: LXFWXQSOQZQNML-ZVWHLABXSA-N
• XLogP: 4.86
• TPSA: 114.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene?

The IUPAC name of [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene (CID 144589127) is [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene.

What is the SMILES notation for [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene?

The canonical SMILES for [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene is Fc1ccc(Cc2ccc(F)cc2)cc1.NCC(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.

What is the InChIKey of [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene?

The InChIKey is LXFWXQSOQZQNML-ZVWHLABXSA-N. The full InChI is InChI=1S/C18H24F4N4O4.C13H10F2/c19-14-2-1-3-15(26-16(27)6-23)13(14)5-4-12-7-24-11(8-29-12)9-30-17(28)25-10-18(20,21)22;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-3,11-12,24H,4-10,23H2,(H,25,28)(H,26,27);1-8H,9H2/t11-,12+;/m0./s1.

What are the key properties of [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene?

[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene has a molecular weight of 640.63 g/mol, XLogP of 4.86, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene is sourced from PubChem (CID 144589127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).