(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide

C26H33F3N4O3 — CID 44567722

About (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide

(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide (PubChem CID 44567722) has the molecular formula C26H33F3N4O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
• PubChem CID: 44567722
• Molecular Formula: C26H33F3N4O3
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.25
• IUPAC Name: (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
• SMILES: CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(C(F)(F)F)cc3)nn2)O1
• InChI: InChI=1S/C26H33F3N4O3/c1-5-32(6-2)25(34)19(4)24-14-13-23(36-24)16-18(3)33-17-21(30-31-33)8-7-15-35-22-11-9-20(10-12-22)26(27,28)29/h9-12,17-19,23-24H,5-6,13-16H2,1-4H3/t18-,19-,23+,24-/m1/s1
• InChIKey: IHCXCRMRGSBSRO-PBIIQAGSSA-N
• XLogP: 4.73
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?

The IUPAC name of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide (CID 44567722) is (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide.

What is the SMILES notation for (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?

The canonical SMILES for (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide is CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccc(C(F)(F)F)cc3)nn2)O1.

What is the InChIKey of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?

The InChIKey is IHCXCRMRGSBSRO-PBIIQAGSSA-N. The full InChI is InChI=1S/C26H33F3N4O3/c1-5-32(6-2)25(34)19(4)24-14-13-23(36-24)16-18(3)33-17-21(30-31-33)8-7-15-35-22-11-9-20(10-12-22)26(27,28)29/h9-12,17-19,23-24H,5-6,13-16H2,1-4H3/t18-,19-,23+,24-/m1/s1.

What are the key properties of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?

(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide has a molecular weight of 506.57 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide is sourced from PubChem (CID 44567722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).