methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H37FN4O5 — CID 130292137

About methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 130292137) has the molecular formula C37H37FN4O5 and a molecular weight of 636.72 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 130292137
• Molecular Formula: C37H37FN4O5
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.27
• IUPAC Name: methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)Nc1c(F)cccc1CC[C@@H]1CNC[C@@H](COc2ccc(C#N)cc2)O1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H37FN4O5/c1-45-37(44)42-35(33(26-9-4-2-5-10-26)27-11-6-3-7-12-27)36(43)41-34-28(13-8-14-32(34)38)17-20-30-22-40-23-31(47-30)24-46-29-18-15-25(21-39)16-19-29/h2-16,18-19,30-31,33,35,40H,17,20,22-24H2,1H3,(H,41,43)(H,42,44)/t30-,31+,35?/m1/s1
• InChIKey: HYMQFYYZVFSUKP-AEDSXLOUSA-N
• XLogP: 5.56
• TPSA: 121.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 130292137) is methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1c(F)cccc1CC[C@@H]1CNC[C@@H](COc2ccc(C#N)cc2)O1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is HYMQFYYZVFSUKP-AEDSXLOUSA-N. The full InChI is InChI=1S/C37H37FN4O5/c1-45-37(44)42-35(33(26-9-4-2-5-10-26)27-11-6-3-7-12-27)36(43)41-34-28(13-8-14-32(34)38)17-20-30-22-40-23-31(47-30)24-46-29-18-15-25(21-39)16-19-29/h2-16,18-19,30-31,33,35,40H,17,20,22-24H2,1H3,(H,41,43)(H,42,44)/t30-,31+,35?/m1/s1.

What are the key properties of methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 636.72 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-6-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 130292137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).