1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione

C17H17ClF3N3O4 — CID 17458213

IUPAC1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione
SMILESO=C1CN(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)C2(CCCCC2)C(=O)N1
InChIInChI=1S/C17H17ClF3N3O4/c18-11-6-10(17(19,20)21)7-23(14(11)27)9-13(26)24-8-12(25)22-15(28)16(24)4-2-1-3-5-16/h6-7H,1-5,8-9H2,(H,22,25,28)
InChIKeyLAJUKYGQAWLXCH-UHFFFAOYSA-N
MW419.79 g/mol
LogP1.71
Rot. Bonds2

About 1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione

1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione (PubChem CID 17458213) has the molecular formula C17H17ClF3N3O4 and a molecular weight of 419.79 g/mol. Its IUPAC name is 1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione.

Molecular Properties

Compound Name1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione
PubChem CID17458213
Molecular FormulaC17H17ClF3N3O4
Molecular Weight419.79 g/mol
Exact Mass419.09
IUPAC Name1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione
SMILESO=C1CN(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)C2(CCCCC2)C(=O)N1
InChIInChI=1S/C17H17ClF3N3O4/c18-11-6-10(17(19,20)21)7-23(14(11)27)9-13(26)24-8-12(25)22-15(28)16(24)4-2-1-3-5-16/h6-7H,1-5,8-9H2,(H,22,25,28)
InChIKeyLAJUKYGQAWLXCH-UHFFFAOYSA-N
XLogP1.71
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione?
The IUPAC name of 1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione (CID 17458213) is 1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione.
What is the SMILES notation for 1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione?
The canonical SMILES for 1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione is O=C1CN(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)C2(CCCCC2)C(=O)N1.
What is the InChIKey of 1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione?
The InChIKey is LAJUKYGQAWLXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O4/c18-11-6-10(17(19,20)21)7-23(14(11)27)9-13(26)24-8-12(25)22-15(28)16(24)4-2-1-3-5-16/h6-7H,1-5,8-9H2,(H,22,25,28).
What are the key properties of 1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione?
1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione has a molecular weight of 419.79 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazaspiro[5.5]undecane-3,5-dione is sourced from PubChem (CID 17458213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).