1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione

C18H21F3N4O5 — CID 55494632

IUPAC1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H21F3N4O5/c19-18(20,21)13-1-2-14(26)25(11-13)12-15(27)22-3-5-23(6-4-22)16(28)17(29)24-7-9-30-10-8-24/h1-2,11H,3-10,12H2
InChIKeyOOEFWDOTNPBTGJ-UHFFFAOYSA-N
MW430.38 g/mol
LogP-0.60
Rot. Bonds2

About 1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione

1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 55494632) has the molecular formula C18H21F3N4O5 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID55494632
Molecular FormulaC18H21F3N4O5
Molecular Weight430.38 g/mol
Exact Mass430.15
IUPAC Name1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H21F3N4O5/c19-18(20,21)13-1-2-14(26)25(11-13)12-15(27)22-3-5-23(6-4-22)16(28)17(29)24-7-9-30-10-8-24/h1-2,11H,3-10,12H2
InChIKeyOOEFWDOTNPBTGJ-UHFFFAOYSA-N
XLogP-0.60
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione (CID 55494632) is 1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione is O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is OOEFWDOTNPBTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O5/c19-18(20,21)13-1-2-14(26)25(11-13)12-15(27)22-3-5-23(6-4-22)16(28)17(29)24-7-9-30-10-8-24/h1-2,11H,3-10,12H2.
What are the key properties of 1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione?
1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 430.38 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 55494632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).