2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C18H23F3N2O2 — CID 70782130

IUPAC2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3cc(F)c(F)c(F)c3)CC2)CN1CCO
InChIInChI=1S/C18H23F3N2O2/c19-14-9-13(10-15(20)17(14)21)11-22-5-3-18(4-6-22)2-1-16(25)23(12-18)7-8-24/h9-10,24H,1-8,11-12H2
InChIKeyGMTPUDNNSCHFRG-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.30
Rot. Bonds4

About 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70782130) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70782130
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3cc(F)c(F)c(F)c3)CC2)CN1CCO
InChIInChI=1S/C18H23F3N2O2/c19-14-9-13(10-15(20)17(14)21)11-22-5-3-18(4-6-22)2-1-16(25)23(12-18)7-8-24/h9-10,24H,1-8,11-12H2
InChIKeyGMTPUDNNSCHFRG-UHFFFAOYSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70712571
2-(3-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70757156
9-[(2,3-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70781347
2-(2-hydroxyethyl)-9-[(2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70760143
9-[(3-chloro-4-ethoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70704920
2-(2-hydroxyethyl)-8-[(2,4,6-trifluorophenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70725584
8-[(3-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70725865
4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 70782249
2-(3-hydroxypropyl)-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70751868
2-(2-hydroxyethyl)-9-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70763802
9-[(2,3-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70706928
2-(3-hydroxypropyl)-9-(1H-imidazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70756706

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70782130) is 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(Cc3cc(F)c(F)c(F)c3)CC2)CN1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is GMTPUDNNSCHFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c19-14-9-13(10-15(20)17(14)21)11-22-5-3-18(4-6-22)2-1-16(25)23(12-18)7-8-24/h9-10,24H,1-8,11-12H2.
What are the key properties of 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 356.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70782130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).