(2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one

C19H17F4N3O — CID 118294030

IUPAC(2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
SMILESO=C1NCC[C@@]12CC[C@@H](c1cc(-c3ccc(C(F)(F)F)cc3F)ccn1)N2
InChIInChI=1S/C19H17F4N3O/c20-14-10-12(19(21,22)23)1-2-13(14)11-4-7-24-16(9-11)15-3-5-18(26-15)6-8-25-17(18)27/h1-2,4,7,9-10,15,26H,3,5-6,8H2,(H,25,27)/t15-,18-/m0/s1
InChIKeyWMBHIOFSXSXICV-YJBOKZPZSA-N
MW379.36 g/mol
LogP3.59
Rot. Bonds2

About (2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one

(2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one (PubChem CID 118294030) has the molecular formula C19H17F4N3O and a molecular weight of 379.36 g/mol. Its IUPAC name is (2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
PubChem CID118294030
Molecular FormulaC19H17F4N3O
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name(2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
SMILESO=C1NCC[C@@]12CC[C@@H](c1cc(-c3ccc(C(F)(F)F)cc3F)ccn1)N2
InChIInChI=1S/C19H17F4N3O/c20-14-10-12(19(21,22)23)1-2-13(14)11-4-7-24-16(9-11)15-3-5-18(26-15)6-8-25-17(18)27/h1-2,4,7,9-10,15,26H,3,5-6,8H2,(H,25,27)/t15-,18-/m0/s1
InChIKeyWMBHIOFSXSXICV-YJBOKZPZSA-N
XLogP3.59
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.59
H-Bond Donors ≤ 52
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
(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
CID 118293993
(2S,5R)-2-[4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one
CID 118293837
2-[5-[(2-methylpropan-2-yl)oxy]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 123269226
(2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293952
7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 123435041
(2R,5S)-2-[3-(2-fluorophenyl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 90016611
(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
CID 71621060
(2S,8S)-2-[4-(5-ethoxy-2-fluorophenyl)-2-pyridinyl]-8-methyl-1,9-diazaspiro[4.5]decan-10-one
CID 118300580
(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118294024
(2R,5R)-2-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293826
(2R,5S)-2-[4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 71586633

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one (CID 118294030) is (2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one.
What is the SMILES notation for (2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one is O=C1NCC[C@@]12CC[C@@H](c1cc(-c3ccc(C(F)(F)F)cc3F)ccn1)N2.
What is the InChIKey of (2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
The InChIKey is WMBHIOFSXSXICV-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H17F4N3O/c20-14-10-12(19(21,22)23)1-2-13(14)11-4-7-24-16(9-11)15-3-5-18(26-15)6-8-25-17(18)27/h1-2,4,7,9-10,15,26H,3,5-6,8H2,(H,25,27)/t15-,18-/m0/s1.
What are the key properties of (2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
(2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one has a molecular weight of 379.36 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one is sourced from PubChem (CID 118294030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).