(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one

C26H36F4N4O2 — CID 167290826

IUPAC(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C(=O)C2(CCN(C(=O)C(C)(C)C(F)(F)F)CC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H36F4N4O2/c1-24(2,26(28,29)30)22(35)34-12-9-25(10-13-34)18-21(31(3)23(25)36)8-11-32-14-16-33(17-15-32)20-6-4-19(27)5-7-20/h4-7,21H,8-18H2,1-3H3/t21-/m0/s1
InChIKeyACSYGEZIMAATEG-NRFANRHFSA-N
MW512.59 g/mol
LogP3.77
Rot. Bonds5

About (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one

(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167290826) has the molecular formula C26H36F4N4O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID167290826
Molecular FormulaC26H36F4N4O2
Molecular Weight512.59 g/mol
Exact Mass512.28
IUPAC Name(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C(=O)C2(CCN(C(=O)C(C)(C)C(F)(F)F)CC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H36F4N4O2/c1-24(2,26(28,29)30)22(35)34-12-9-25(10-13-34)18-21(31(3)23(25)36)8-11-32-14-16-33(17-15-32)20-6-4-19(27)5-7-20/h4-7,21H,8-18H2,1-3H3/t21-/m0/s1
InChIKeyACSYGEZIMAATEG-NRFANRHFSA-N
XLogP3.77
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Related Compounds

(3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 165177611
methyl (3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 166569369
tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 146252540
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 166569374
tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 146252633
(3R)-3-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-2-methyl-8-(1,2-oxazol-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 166569314
(3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327773
N-[1-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopropyl]acetamide
CID 167327855
(3R)-8-(azetidine-2-carbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327835
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one
CID 167290591
ethyl N-[2-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]carbamate
CID 166569463
N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide
CID 166569401

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one (CID 167290826) is (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one is CN1C(=O)C2(CCN(C(=O)C(C)(C)C(F)(F)F)CC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is ACSYGEZIMAATEG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36F4N4O2/c1-24(2,26(28,29)30)22(35)34-12-9-25(10-13-34)18-21(31(3)23(25)36)8-11-32-14-16-33(17-15-32)20-6-4-19(27)5-7-20/h4-7,21H,8-18H2,1-3H3/t21-/m0/s1.
What are the key properties of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one?
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 512.59 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167290826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).