N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide

C26H27F3N2O5 — CID 124672732

About N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide

N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 124672732) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 124672732
• Molecular Formula: C26H27F3N2O5
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.19
• IUPAC Name: N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
• SMILES: C=CCc1c(OC[C@](C)(C#N)NC(=O)c2ccc(OC(F)(F)F)cc2)cccc1O[C@H]1CCCCO1
• InChI: InChI=1S/C26H27F3N2O5/c1-3-7-20-21(8-6-9-22(20)35-23-10-4-5-15-33-23)34-17-25(2,16-30)31-24(32)18-11-13-19(14-12-18)36-26(27,28)29/h3,6,8-9,11-14,23H,1,4-5,7,10,15,17H2,2H3,(H,31,32)/t23-,25-/m0/s1
• InChIKey: ZUOVQXUTBNFJAF-ZCYQVOJMSA-N
• XLogP: 5.31
• TPSA: 89.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide (CID 124672732) is N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide is C=CCc1c(OC[C@](C)(C#N)NC(=O)c2ccc(OC(F)(F)F)cc2)cccc1O[C@H]1CCCCO1.

What is the InChIKey of N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is ZUOVQXUTBNFJAF-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-3-7-20-21(8-6-9-22(20)35-23-10-4-5-15-33-23)34-17-25(2,16-30)31-24(32)18-11-13-19(14-12-18)36-26(27,28)29/h3,6,8-9,11-14,23H,1,4-5,7,10,15,17H2,2H3,(H,31,32)/t23-,25-/m0/s1.

What are the key properties of N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?

N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 504.51 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 124672732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).