3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

C18H21F3N2O3 — CID 94385012

IUPAC3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1C[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O3/c19-18(20,21)13-7-5-12(6-8-13)14(24)11-23-15(25)17(22-16(23)26)9-3-1-2-4-10-17/h5-8,14,24H,1-4,9-11H2,(H,22,26)/t14-/m1/s1
InChIKeyKCHWFZPAWXWSRO-CQSZACIVSA-N
MW370.37 g/mol
LogP3.38
Rot. Bonds3

About 3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 94385012) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID94385012
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1C[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O3/c19-18(20,21)13-7-5-12(6-8-13)14(24)11-23-15(25)17(22-16(23)26)9-3-1-2-4-10-17/h5-8,14,24H,1-4,9-11H2,(H,22,26)/t14-/m1/s1
InChIKeyKCHWFZPAWXWSRO-CQSZACIVSA-N
XLogP3.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 94385017
(5R)-5-cyclopropyl-3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-methylimidazolidine-2,4-dione
CID 94385279
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 27247656
7-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 111476758
2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 32519562
(3aR,7aR)-2-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 100841976
(3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124786608
3-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 18086921
3-(3-bromo-2-hydroxypropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 112560051
7-[2-(2-fluorophenyl)-2-hydroxyethyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 110921257
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 71685389

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 94385012) is 3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C1NC2(CCCCCC2)C(=O)N1C[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is KCHWFZPAWXWSRO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c19-18(20,21)13-7-5-12(6-8-13)14(24)11-23-15(25)17(22-16(23)26)9-3-1-2-4-10-17/h5-8,14,24H,1-4,9-11H2,(H,22,26)/t14-/m1/s1.
What are the key properties of 3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 370.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 94385012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).