2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one

C21H29F2NO3 — CID 58229933

IUPAC2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one
SMILESCCCC1(O)CCC2(CCN(c3ccc(C(O)C(C)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C21H29F2NO3/c1-3-8-21(27)11-9-20(10-12-21)13-14-24(18(20)26)16-6-4-15(5-7-16)17(25)19(2,22)23/h4-7,17,25,27H,3,8-14H2,1-2H3
InChIKeySVCVFRZOHCSGLG-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.20
Rot. Bonds5

About 2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one

2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one (PubChem CID 58229933) has the molecular formula C21H29F2NO3 and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one
PubChem CID58229933
Molecular FormulaC21H29F2NO3
Molecular Weight381.46 g/mol
Exact Mass381.21
IUPAC Name2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one
SMILESCCCC1(O)CCC2(CCN(c3ccc(C(O)C(C)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C21H29F2NO3/c1-3-8-21(27)11-9-20(10-12-21)13-14-24(18(20)26)16-6-4-15(5-7-16)17(25)19(2,22)23/h4-7,17,25,27H,3,8-14H2,1-2H3
InChIKeySVCVFRZOHCSGLG-UHFFFAOYSA-N
XLogP4.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one (CID 58229933) is 2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one is CCCC1(O)CCC2(CCN(c3ccc(C(O)C(C)(F)F)cc3)C2=O)CC1.
What is the InChIKey of 2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one?
The InChIKey is SVCVFRZOHCSGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2NO3/c1-3-8-21(27)11-9-20(10-12-21)13-14-24(18(20)26)16-6-4-15(5-7-16)17(25)19(2,22)23/h4-7,17,25,27H,3,8-14H2,1-2H3.
What are the key properties of 2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one?
2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one has a molecular weight of 381.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 58229933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).