5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide

C25H26F3N3O5 — CID 87246807

IUPAC5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide
SMILESNC(=O)C(CCCOc1coc(CN2CCOCC2)cc1=O)c1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H26F3N3O5/c26-25(27,28)16-3-4-19-18(5-6-30-21(19)12-16)20(24(29)33)2-1-9-35-23-15-36-17(13-22(23)32)14-31-7-10-34-11-8-31/h3-6,12-13,15,20H,1-2,7-11,14H2,(H2,29,33)
InChIKeyHZPQACITWXCFFQ-UHFFFAOYSA-N
MW505.49 g/mol
LogP3.47
Rot. Bonds9

About 5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide

5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide (PubChem CID 87246807) has the molecular formula C25H26F3N3O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is 5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide.

Molecular Properties

Compound Name5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide
PubChem CID87246807
Molecular FormulaC25H26F3N3O5
Molecular Weight505.49 g/mol
Exact Mass505.18
IUPAC Name5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide
SMILESNC(=O)C(CCCOc1coc(CN2CCOCC2)cc1=O)c1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H26F3N3O5/c26-25(27,28)16-3-4-19-18(5-6-30-21(19)12-16)20(24(29)33)2-1-9-35-23-15-36-17(13-22(23)32)14-31-7-10-34-11-8-31/h3-6,12-13,15,20H,1-2,7-11,14H2,(H2,29,33)
InChIKeyHZPQACITWXCFFQ-UHFFFAOYSA-N
XLogP3.47
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide?
The IUPAC name of 5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide (CID 87246807) is 5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide.
What is the SMILES notation for 5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide?
The canonical SMILES for 5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide is NC(=O)C(CCCOc1coc(CN2CCOCC2)cc1=O)c1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide?
The InChIKey is HZPQACITWXCFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5/c26-25(27,28)16-3-4-19-18(5-6-30-21(19)12-16)20(24(29)33)2-1-9-35-23-15-36-17(13-22(23)32)14-31-7-10-34-11-8-31/h3-6,12-13,15,20H,1-2,7-11,14H2,(H2,29,33).
What are the key properties of 5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide?
5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide has a molecular weight of 505.49 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy-2-[7-(trifluoromethyl)quinolin-4-yl]pentanamide is sourced from PubChem (CID 87246807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).