(6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one

C21H28FN5O3 — CID 125178356

About (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one

(6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one (PubChem CID 125178356) has the molecular formula C21H28FN5O3 and a molecular weight of 417.49 g/mol. Its IUPAC name is (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one.

Molecular Properties

• Compound Name: (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one
• PubChem CID: 125178356
• Molecular Formula: C21H28FN5O3
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.22
• IUPAC Name: (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one
• SMILES: Cc1nncn1CCN1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1
• InChI: InChI=1S/C21H28FN5O3/c1-16-24-23-15-26(16)11-10-25-8-6-18(7-9-25)27-12-20(30-14-21(27)28)13-29-19-4-2-17(22)3-5-19/h2-5,15,18,20H,6-14H2,1H3/t20-/m0/s1
• InChIKey: SOPJDSCBIHTBQY-FQEVSTJZSA-N
• XLogP: 1.50
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one?

The IUPAC name of (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one (CID 125178356) is (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one.

What is the SMILES notation for (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one?

The canonical SMILES for (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one is Cc1nncn1CCN1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1.

What is the InChIKey of (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one?

The InChIKey is SOPJDSCBIHTBQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28FN5O3/c1-16-24-23-15-26(16)11-10-25-8-6-18(7-9-25)27-12-20(30-14-21(27)28)13-29-19-4-2-17(22)3-5-19/h2-5,15,18,20H,6-14H2,1H3/t20-/m0/s1.

What are the key properties of (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one?

(6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one has a molecular weight of 417.49 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one is sourced from PubChem (CID 125178356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).