1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone

C19H19Cl2F2N3O3 — CID 170758093

IUPAC1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(CCOCC2)C1
InChIInChI=1S/C19H19Cl2F2N3O3/c1-11(27)26-9-13(18(10-26)4-6-28-7-5-18)16-24-25-17(29-16)19(22,23)12-2-3-14(20)15(21)8-12/h2-3,8,13H,4-7,9-10H2,1H3
InChIKeyBQLGHKBIJIMTPG-UHFFFAOYSA-N
MW446.28 g/mol
LogP4.26
Rot. Bonds3

About 1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone

1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone (PubChem CID 170758093) has the molecular formula C19H19Cl2F2N3O3 and a molecular weight of 446.28 g/mol. Its IUPAC name is 1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
PubChem CID170758093
Molecular FormulaC19H19Cl2F2N3O3
Molecular Weight446.28 g/mol
Exact Mass445.08
IUPAC Name1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(CCOCC2)C1
InChIInChI=1S/C19H19Cl2F2N3O3/c1-11(27)26-9-13(18(10-26)4-6-28-7-5-18)16-24-25-17(29-16)19(22,23)12-2-3-14(20)15(21)8-12/h2-3,8,13H,4-7,9-10H2,1H3
InChIKeyBQLGHKBIJIMTPG-UHFFFAOYSA-N
XLogP4.26
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone (CID 170758093) is 1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone is CC(=O)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(CCOCC2)C1.
What is the InChIKey of 1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is BQLGHKBIJIMTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F2N3O3/c1-11(27)26-9-13(18(10-26)4-6-28-7-5-18)16-24-25-17(29-16)19(22,23)12-2-3-14(20)15(21)8-12/h2-3,8,13H,4-7,9-10H2,1H3.
What are the key properties of 1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 446.28 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 170758093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).