(2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one

C22H24F3N3O — CID 140682632

IUPAC(2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one
SMILESCCN1[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)ccn2)CC[C@@]12CCNC(=O)C2
InChIInChI=1S/C22H24F3N3O/c1-2-28-19(7-9-21(28)10-12-27-20(29)14-21)18-13-16(8-11-26-18)15-3-5-17(6-4-15)22(23,24)25/h3-6,8,11,13,19H,2,7,9-10,12,14H2,1H3,(H,27,29)/t19-,21-/m0/s1
InChIKeyHOXGUFQBCMAEFL-FPOVZHCZSA-N
MW403.45 g/mol
LogP4.57
Rot. Bonds3

About (2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one

(2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one (PubChem CID 140682632) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is (2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one
PubChem CID140682632
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one
SMILESCCN1[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)ccn2)CC[C@@]12CCNC(=O)C2
InChIInChI=1S/C22H24F3N3O/c1-2-28-19(7-9-21(28)10-12-27-20(29)14-21)18-13-16(8-11-26-18)15-3-5-17(6-4-15)22(23,24)25/h3-6,8,11,13,19H,2,7,9-10,12,14H2,1H3,(H,27,29)/t19-,21-/m0/s1
InChIKeyHOXGUFQBCMAEFL-FPOVZHCZSA-N
XLogP4.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5R)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 118294037
7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 123435041
(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
CID 118293993
(2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293952
2,4-bis[4-(trifluoromethyl)phenyl]pyridine
CID 134617794
(2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid
CID 90015346
(2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 118294030
methyl 4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 117222258
4-ethyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 145238167
2-(2-chloro-4-pyridinyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine
CID 86615443
(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
CID 71621060
(4S)-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-2-oxopiperidine-4-carboxamide
CID 99834444

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one?
The IUPAC name of (2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one (CID 140682632) is (2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one.
What is the SMILES notation for (2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one?
The canonical SMILES for (2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one is CCN1[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)ccn2)CC[C@@]12CCNC(=O)C2.
What is the InChIKey of (2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one?
The InChIKey is HOXGUFQBCMAEFL-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-2-28-19(7-9-21(28)10-12-27-20(29)14-21)18-13-16(8-11-26-18)15-3-5-17(6-4-15)22(23,24)25/h3-6,8,11,13,19H,2,7,9-10,12,14H2,1H3,(H,27,29)/t19-,21-/m0/s1.
What are the key properties of (2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one?
(2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one has a molecular weight of 403.45 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 140682632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).