3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C19H19F3N4O3 — CID 172667255

IUPAC3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1ncccc1C(F)(F)F)N1CCC2(CC1)CC(Cn1ccnc1)OC2=O
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)14-2-1-5-24-15(14)16(27)26-7-3-18(4-8-26)10-13(29-17(18)28)11-25-9-6-23-12-25/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2
InChIKeyCVKYOTMZCHUCIT-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.54
Rot. Bonds3

About 3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one

3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172667255) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172667255
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1ncccc1C(F)(F)F)N1CCC2(CC1)CC(Cn1ccnc1)OC2=O
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)14-2-1-5-24-15(14)16(27)26-7-3-18(4-8-26)10-13(29-17(18)28)11-25-9-6-23-12-25/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2
InChIKeyCVKYOTMZCHUCIT-UHFFFAOYSA-N
XLogP2.54
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172667255) is 3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one is O=C(c1ncccc1C(F)(F)F)N1CCC2(CC1)CC(Cn1ccnc1)OC2=O.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is CVKYOTMZCHUCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)14-2-1-5-24-15(14)16(27)26-7-3-18(4-8-26)10-13(29-17(18)28)11-25-9-6-23-12-25/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2.
What are the key properties of 3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 408.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172667255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).