[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone

C20H25F5N4O3 — CID 176759518

IUPAC[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone
SMILESO=C([C@@H]1CC[C@@]2(CCO2)CN1)N1CCC(c2noc(C3CC(F)(F)C3)n2)(C(F)(F)F)CC1
InChIInChI=1S/C20H25F5N4O3/c21-19(22)9-12(10-19)14-27-16(28-32-14)18(20(23,24)25)3-6-29(7-4-18)15(30)13-1-2-17(11-26-13)5-8-31-17/h12-13,26H,1-11H2/t13-,17+/m0/s1
InChIKeyKTEPJHHCIQRAON-SUMWQHHRSA-N
MW464.44 g/mol
LogP2.92
Rot. Bonds3

About [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone

[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 176759518) has the molecular formula C20H25F5N4O3 and a molecular weight of 464.44 g/mol. Its IUPAC name is [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID176759518
Molecular FormulaC20H25F5N4O3
Molecular Weight464.44 g/mol
Exact Mass464.18
IUPAC Name[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone
SMILESO=C([C@@H]1CC[C@@]2(CCO2)CN1)N1CCC(c2noc(C3CC(F)(F)C3)n2)(C(F)(F)F)CC1
InChIInChI=1S/C20H25F5N4O3/c21-19(22)9-12(10-19)14-27-16(28-32-14)18(20(23,24)25)3-6-29(7-4-18)15(30)13-1-2-17(11-26-13)5-8-31-17/h12-13,26H,1-11H2/t13-,17+/m0/s1
InChIKeyKTEPJHHCIQRAON-SUMWQHHRSA-N
XLogP2.92
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone (CID 176759518) is [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone is O=C([C@@H]1CC[C@@]2(CCO2)CN1)N1CCC(c2noc(C3CC(F)(F)C3)n2)(C(F)(F)F)CC1.
What is the InChIKey of [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is KTEPJHHCIQRAON-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H25F5N4O3/c21-19(22)9-12(10-19)14-27-16(28-32-14)18(20(23,24)25)3-6-29(7-4-18)15(30)13-1-2-17(11-26-13)5-8-31-17/h12-13,26H,1-11H2/t13-,17+/m0/s1.
What are the key properties of [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 464.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 176759518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).