(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

C20H20ClF4N3O2 — CID 118294024

IUPAC(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCN1CC[C@@]2(CC[C@H](c3cc(-c4cc(OC(F)(F)F)ccc4F)ccn3)N2)C1=O.Cl
InChIInChI=1S/C20H19F4N3O2.ClH/c1-27-9-7-19(18(27)28)6-4-16(26-19)17-10-12(5-8-25-17)14-11-13(2-3-15(14)21)29-20(22,23)24;/h2-3,5,8,10-11,16,26H,4,6-7,9H2,1H3;1H/t16-,19+;/m1./s1
InChIKeyDFVQXOAJARNCHO-VWJDFLIZSA-N
MW445.84 g/mol
LogP4.23
Rot. Bonds3

About (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (PubChem CID 118294024) has the molecular formula C20H20ClF4N3O2 and a molecular weight of 445.84 g/mol. Its IUPAC name is (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.

Molecular Properties

Compound Name(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
PubChem CID118294024
Molecular FormulaC20H20ClF4N3O2
Molecular Weight445.84 g/mol
Exact Mass445.12
IUPAC Name(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCN1CC[C@@]2(CC[C@H](c3cc(-c4cc(OC(F)(F)F)ccc4F)ccn3)N2)C1=O.Cl
InChIInChI=1S/C20H19F4N3O2.ClH/c1-27-9-7-19(18(27)28)6-4-16(26-19)17-10-12(5-8-25-17)14-11-13(2-3-15(14)21)29-20(22,23)24;/h2-3,5,8,10-11,16,26H,4,6-7,9H2,1H3;1H/t16-,19+;/m1./s1
InChIKeyDFVQXOAJARNCHO-VWJDFLIZSA-N
XLogP4.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.84
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-2-[4-(5-cyclopropyloxy-2-fluorophenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293899
(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 72549286
(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
7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 123435041
(2R,5S)-2-[4-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293741
7-methyl-2-[4-(4-methylthiophen-3-yl)-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 78137015
(2R,5S)-2-[4-(3-ethoxyphenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293879
(2R,5R)-7-methyl-2-[4-(1-methylindol-4-yl)-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 71621212
(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
CID 71621060
(2R,5R)-7-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 90017031
(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293835
(2S,8S)-2-[4-(5-ethoxy-2-fluorophenyl)-2-pyridinyl]-8-methyl-1,9-diazaspiro[4.5]decan-10-one
CID 118300580

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The IUPAC name of (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (CID 118294024) is (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.
What is the SMILES notation for (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The canonical SMILES for (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is CN1CC[C@@]2(CC[C@H](c3cc(-c4cc(OC(F)(F)F)ccc4F)ccn3)N2)C1=O.Cl.
What is the InChIKey of (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The InChIKey is DFVQXOAJARNCHO-VWJDFLIZSA-N. The full InChI is InChI=1S/C20H19F4N3O2.ClH/c1-27-9-7-19(18(27)28)6-4-16(26-19)17-10-12(5-8-25-17)14-11-13(2-3-15(14)21)29-20(22,23)24;/h2-3,5,8,10-11,16,26H,4,6-7,9H2,1H3;1H/t16-,19+;/m1./s1.
What are the key properties of (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride has a molecular weight of 445.84 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is sourced from PubChem (CID 118294024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).