2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione

C18H21F3N4O2 — CID 2796300

IUPAC2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)13-3-8-22-16(23-13)24-9-4-12(5-10-24)25-14(26)11-17(15(25)27)6-1-2-7-17/h3,8,12H,1-2,4-7,9-11H2
InChIKeyFTNFVWUQLRRWGD-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.78
Rot. Bonds2

About 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione

2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 2796300) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID2796300
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)13-3-8-22-16(23-13)24-9-4-12(5-10-24)25-14(26)11-17(15(25)27)6-1-2-7-17/h3,8,12H,1-2,4-7,9-11H2
InChIKeyFTNFVWUQLRRWGD-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
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 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione (CID 2796300) is 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCCC2)C(=O)N1C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is FTNFVWUQLRRWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c19-18(20,21)13-3-8-22-16(23-13)24-9-4-12(5-10-24)25-14(26)11-17(15(25)27)6-1-2-7-17/h3,8,12H,1-2,4-7,9-11H2.
What are the key properties of 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 382.39 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 2796300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).