1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one

C19H18F3N3O3 — CID 134807272

IUPAC1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1OCC2(CCN(Cc3cccc(OC(F)(F)F)c3)C2)N1c1ccncc1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)28-16-3-1-2-14(10-16)11-24-9-6-18(12-24)13-27-17(26)25(18)15-4-7-23-8-5-15/h1-5,7-8,10H,6,9,11-13H2
InChIKeyCAYWLIMJYKYGTR-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.58
Rot. Bonds4

About 1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one

1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one (PubChem CID 134807272) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
PubChem CID134807272
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1OCC2(CCN(Cc3cccc(OC(F)(F)F)c3)C2)N1c1ccncc1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)28-16-3-1-2-14(10-16)11-24-9-6-18(12-24)13-27-17(26)25(18)15-4-7-23-8-5-15/h1-5,7-8,10H,6,9,11-13H2
InChIKeyCAYWLIMJYKYGTR-UHFFFAOYSA-N
XLogP3.58
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of 1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one (CID 134807272) is 1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for 1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one is O=C1OCC2(CCN(Cc3cccc(OC(F)(F)F)c3)C2)N1c1ccncc1.
What is the InChIKey of 1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is CAYWLIMJYKYGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)28-16-3-1-2-14(10-16)11-24-9-6-18(12-24)13-27-17(26)25(18)15-4-7-23-8-5-15/h1-5,7-8,10H,6,9,11-13H2.
What are the key properties of 1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 393.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 134807272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).