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

C22H32F2N4O3 — CID 176759385

IUPAC[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone
SMILESCC(C)C1(c2nc(C3CC(F)(F)C3)no2)CCN(C(=O)[C@@H]2CC[C@@]3(CCO3)CN2)CC1
InChIInChI=1S/C22H32F2N4O3/c1-14(2)21(19-26-17(27-31-19)15-11-22(23,24)12-15)5-8-28(9-6-21)18(29)16-3-4-20(13-25-16)7-10-30-20/h14-16,25H,3-13H2,1-2H3/t16-,20+/m0/s1
InChIKeyMODLYUMUUJDSOM-OXJNMPFZSA-N
MW438.52 g/mol
LogP3.01
Rot. Bonds4

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

[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 176759385) has the molecular formula C22H32F2N4O3 and a molecular weight of 438.52 g/mol. Its IUPAC name is [4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID176759385
Molecular FormulaC22H32F2N4O3
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Name[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone
SMILESCC(C)C1(c2nc(C3CC(F)(F)C3)no2)CCN(C(=O)[C@@H]2CC[C@@]3(CCO3)CN2)CC1
InChIInChI=1S/C22H32F2N4O3/c1-14(2)21(19-26-17(27-31-19)15-11-22(23,24)12-15)5-8-28(9-6-21)18(29)16-3-4-20(13-25-16)7-10-30-20/h14-16,25H,3-13H2,1-2H3/t16-,20+/m0/s1
InChIKeyMODLYUMUUJDSOM-OXJNMPFZSA-N
XLogP3.01
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-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-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of [4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone (CID 176759385) is [4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for [4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for [4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone is CC(C)C1(c2nc(C3CC(F)(F)C3)no2)CCN(C(=O)[C@@H]2CC[C@@]3(CCO3)CN2)CC1.
What is the InChIKey of [4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is MODLYUMUUJDSOM-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H32F2N4O3/c1-14(2)21(19-26-17(27-31-19)15-11-22(23,24)12-15)5-8-28(9-6-21)18(29)16-3-4-20(13-25-16)7-10-30-20/h14-16,25H,3-13H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of [4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone?
[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 438.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidin-1-yl]-[(4R,7S)-1-oxa-8-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 176759385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).