1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one

C21H26ClF3N2O3 — CID 171678023

IUPAC1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)CC(=O)N1CCC12CCCN(C(=O)Cc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H26ClF3N2O3/c1-19(2,30)12-18(29)27-7-5-20(27)4-3-6-26(13-20)17(28)10-14-8-15(21(23,24)25)11-16(22)9-14/h8-9,11,30H,3-7,10,12-13H2,1-2H3
InChIKeyVCGGSLUQSHHSFG-UHFFFAOYSA-N
MW446.90 g/mol
LogP3.66
Rot. Bonds4

About 1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one

1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one (PubChem CID 171678023) has the molecular formula C21H26ClF3N2O3 and a molecular weight of 446.90 g/mol. Its IUPAC name is 1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one
PubChem CID171678023
Molecular FormulaC21H26ClF3N2O3
Molecular Weight446.90 g/mol
Exact Mass446.16
IUPAC Name1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)CC(=O)N1CCC12CCCN(C(=O)Cc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H26ClF3N2O3/c1-19(2,30)12-18(29)27-7-5-20(27)4-3-6-26(13-20)17(28)10-14-8-15(21(23,24)25)11-16(22)9-14/h8-9,11,30H,3-7,10,12-13H2,1-2H3
InChIKeyVCGGSLUQSHHSFG-UHFFFAOYSA-N
XLogP3.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700508
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone
CID 159805897
(3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
CID 171771109
2-(4-chlorophenyl)-1-[1-(1,3-thiazole-4-carbonyl)-1,9-diazaspiro[4.5]decan-9-yl]ethanone
CID 134073855
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866210
3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155867079
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866220
1-(1-benzyl-1,9-diazaspiro[4.5]decan-9-yl)-2-(4-chlorophenyl)ethanone
CID 131647501
1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 178098504
N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413341
(5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97113122
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
CID 22866276

Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one (CID 171678023) is 1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one is CC(C)(O)CC(=O)N1CCC12CCCN(C(=O)Cc1cc(Cl)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one?
The InChIKey is VCGGSLUQSHHSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O3/c1-19(2,30)12-18(29)27-7-5-20(27)4-3-6-26(13-20)17(28)10-14-8-15(21(23,24)25)11-16(22)9-14/h8-9,11,30H,3-7,10,12-13H2,1-2H3.
What are the key properties of 1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one?
1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one has a molecular weight of 446.90 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 171678023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).