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

C38H38Cl2F6N6O2 — CID 158867394

IUPAC(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride
SMILESCl.Cl.O=C1NCC[C@@]12CC[C@@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2.O=C1NCC[C@@]12CC[C@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2
InChIInChI=1S/2C19H18F3N3O.2ClH/c2*20-19(21,22)14-3-1-12(2-4-14)13-6-9-23-16(11-13)15-5-7-18(25-15)8-10-24-17(18)26;;/h2*1-4,6,9,11,15,25H,5,7-8,10H2,(H,24,26);2*1H/t15-,18+;15-,18-;;/m10../s1
InChIKeyJKRVKLMRAWGTJB-PIEPOEHISA-N
MW795.66 g/mol
LogP7.74
Rot. Bonds4

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

(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride (PubChem CID 158867394) has the molecular formula C38H38Cl2F6N6O2 and a molecular weight of 795.66 g/mol. Its IUPAC name is (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride.

Molecular Properties

Compound Name(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride
PubChem CID158867394
Molecular FormulaC38H38Cl2F6N6O2
Molecular Weight795.66 g/mol
Exact Mass794.23
IUPAC Name(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride
SMILESCl.Cl.O=C1NCC[C@@]12CC[C@@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2.O=C1NCC[C@@]12CC[C@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2
InChIInChI=1S/2C19H18F3N3O.2ClH/c2*20-19(21,22)14-3-1-12(2-4-14)13-6-9-23-16(11-13)15-5-7-18(25-15)8-10-24-17(18)26;;/h2*1-4,6,9,11,15,25H,5,7-8,10H2,(H,24,26);2*1H/t15-,18+;15-,18-;;/m10../s1
InChIKeyJKRVKLMRAWGTJB-PIEPOEHISA-N
XLogP7.74
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.66
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride with MolForge

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Related Compounds

(2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140075
(1S,3R,3aS,6aR)-5-benzyl-1-(4-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904601
(1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904721
cyclo[Ac5c-Trp-Dab-D-Pro-Oic-Phe(4-CF3)]
CID 68338088
(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
(2R,5R)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 71620746
(2R,5R)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
CID 71620747
(2S,5R)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
CID 71620894
(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 71620895
(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
CID 71620896
(2R,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
CID 71620897
(2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 71620900

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
The IUPAC name of (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride (CID 158867394) is (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride.
What is the SMILES notation for (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
The canonical SMILES for (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride is Cl.Cl.O=C1NCC[C@@]12CC[C@@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2.O=C1NCC[C@@]12CC[C@H](c1cc(-c3ccc(C(F)(F)F)cc3)ccn1)N2.
What is the InChIKey of (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
The InChIKey is JKRVKLMRAWGTJB-PIEPOEHISA-N. The full InChI is InChI=1S/2C19H18F3N3O.2ClH/c2*20-19(21,22)14-3-1-12(2-4-14)13-6-9-23-16(11-13)15-5-7-18(25-15)8-10-24-17(18)26;;/h2*1-4,6,9,11,15,25H,5,7-8,10H2,(H,24,26);2*1H/t15-,18+;15-,18-;;/m10../s1.
What are the key properties of (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
(2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride has a molecular weight of 795.66 g/mol, XLogP of 7.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2R,5S)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride is sourced from PubChem (CID 158867394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).