8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C13H13F3IN3O2 — CID 118395134

IUPAC8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCN(c3c(I)cncc3C(F)(F)F)CC2)O1
InChIInChI=1S/C13H13F3IN3O2/c14-13(15,16)8-5-18-6-9(17)10(8)20-3-1-12(2-4-20)7-19-11(21)22-12/h5-6H,1-4,7H2,(H,19,21)
InChIKeyRKWGPJWRVFLJHO-UHFFFAOYSA-N
MW427.16 g/mol
LogP2.78
Rot. Bonds1

About 8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 118395134) has the molecular formula C13H13F3IN3O2 and a molecular weight of 427.16 g/mol. Its IUPAC name is 8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID118395134
Molecular FormulaC13H13F3IN3O2
Molecular Weight427.16 g/mol
Exact Mass427.00
IUPAC Name8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCN(c3c(I)cncc3C(F)(F)F)CC2)O1
InChIInChI=1S/C13H13F3IN3O2/c14-13(15,16)8-5-18-6-9(17)10(8)20-3-1-12(2-4-20)7-19-11(21)22-12/h5-6H,1-4,7H2,(H,19,21)
InChIKeyRKWGPJWRVFLJHO-UHFFFAOYSA-N
XLogP2.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(3-Fluoropyridin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 132410037
3-(2-Fluoro-4-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66784229
8-(3-Amino-5-fluoro-4-pyridinyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 90212229
8-(3-Bromo-5-fluoro-4-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118408026
8-(3-Fluoro-5-methyl-4-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 123803359
8-[3-Ethyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 124024817
Ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 144930258
8-[3-[4-(1-Amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 146715051
8-[3-Methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 144930259
2-[3-(Trifluoromethyl)-4-pyridinyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 146108438
Tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 167814956
3-Pyridin-4-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66784228

Frequently Asked Questions

What is the IUPAC name of 8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 118395134) is 8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1NCC2(CCN(c3c(I)cncc3C(F)(F)F)CC2)O1.
What is the InChIKey of 8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is RKWGPJWRVFLJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3IN3O2/c14-13(15,16)8-5-18-6-9(17)10(8)20-3-1-12(2-4-20)7-19-11(21)22-12/h5-6H,1-4,7H2,(H,19,21).
What are the key properties of 8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 427.16 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 118395134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).