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

C21H22F3N3O2 — CID 71621053

IUPAC(2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
SMILESCOc1cnc([C@@H]2CC[C@@]3(CCN(C)C3=O)N2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O2/c1-27-10-9-20(19(27)28)8-7-16(26-20)17-11-15(18(29-2)12-25-17)13-3-5-14(6-4-13)21(22,23)24/h3-6,11-12,16,26H,7-10H2,1-2H3/t16-,20-/m0/s1
InChIKeyAGCGORMKQCIGQT-JXFKEZNVSA-N
MW405.42 g/mol
LogP3.80
Rot. Bonds3

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

(2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one (PubChem CID 71621053) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is (2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
PubChem CID71621053
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name(2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
SMILESCOc1cnc([C@@H]2CC[C@@]3(CCN(C)C3=O)N2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O2/c1-27-10-9-20(19(27)28)8-7-16(26-20)17-11-15(18(29-2)12-25-17)13-3-5-14(6-4-13)21(22,23)24/h3-6,11-12,16,26H,7-10H2,1-2H3/t16-,20-/m0/s1
InChIKeyAGCGORMKQCIGQT-JXFKEZNVSA-N
XLogP3.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-7-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 118294093
(2R,5S)-7-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293771
(2R,5S)-7-methyl-2-[5-propan-2-yloxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 162544756
7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 123435041
(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-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293741
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)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293969
(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293811
(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
CID 71621060
(2R,5S)-2-[4-(2-chloro-5-methoxyphenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293827
(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118294024

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one (CID 71621053) is (2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one.
What is the SMILES notation for (2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one is COc1cnc([C@@H]2CC[C@@]3(CCN(C)C3=O)N2)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The InChIKey is AGCGORMKQCIGQT-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-27-10-9-20(19(27)28)8-7-16(26-20)17-11-15(18(29-2)12-25-17)13-3-5-14(6-4-13)21(22,23)24/h3-6,11-12,16,26H,7-10H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of (2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
(2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one has a molecular weight of 405.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one is sourced from PubChem (CID 71621053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).