(4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one

C17H20F3NO2 — CID 102522519

IUPAC(4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one
SMILESC[C@@]1(O)CCC[C@@]12CCCN(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H20F3NO2/c1-15(23)8-2-9-16(15)10-3-11-21(14(16)22)13-6-4-12(5-7-13)17(18,19)20/h4-7,23H,2-3,8-11H2,1H3/t15-,16+/m1/s1
InChIKeySYWMSESHANCMPF-CVEARBPZSA-N
MW327.35 g/mol
LogP3.75
Rot. Bonds1

About (4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one

(4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one (PubChem CID 102522519) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is (4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one
PubChem CID102522519
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name(4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one
SMILESC[C@@]1(O)CCC[C@@]12CCCN(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H20F3NO2/c1-15(23)8-2-9-16(15)10-3-11-21(14(16)22)13-6-4-12(5-7-13)17(18,19)20/h4-7,23H,2-3,8-11H2,1H3/t15-,16+/m1/s1
InChIKeySYWMSESHANCMPF-CVEARBPZSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[2-Oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid
CID 6735000
(5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one
CID 102522514
8-Hydroxy-8-propyl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58229905
8-Hydroxy-8-propyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58229973
8-Ethyl-8-hydroxy-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58229996
8-Hydroxy-8-propyl-2-[4-(3,3,3-trifluoropropyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58230065
2-(4-Tert-butylphenyl)-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one
CID 58230068
8-Hydroxy-8-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58230132
8-Hydroxy-8-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58230142
8-Ethyl-8-hydroxy-2-[4-(3,3,3-trifluoropropyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58230154
2-(4-tert-Butyl-phenyl)-8-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)-2-aza-spiro[4.5]decan-1-one
CID 58230166
2-(4-Tert-butylphenyl)-8-(2,2-difluoro-1,1-dihydroxypent-4-enyl)-2-azaspiro[4.5]decan-1-one
CID 144169892

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one?
The IUPAC name of (4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one (CID 102522519) is (4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one.
What is the SMILES notation for (4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one?
The canonical SMILES for (4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one is C[C@@]1(O)CCC[C@@]12CCCN(c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of (4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one?
The InChIKey is SYWMSESHANCMPF-CVEARBPZSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-15(23)8-2-9-16(15)10-3-11-21(14(16)22)13-6-4-12(5-7-13)17(18,19)20/h4-7,23H,2-3,8-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one?
(4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one has a molecular weight of 327.35 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-hydroxy-4-methyl-7-[4-(trifluoromethyl)phenyl]-7-azaspiro[4.5]decan-6-one is sourced from PubChem (CID 102522519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).