8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H23F3N2O3 — CID 10273632

IUPAC8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCN(CCOC(c3ccccc3)c3cc(F)c(F)c(F)c3)CC2)O1
InChIInChI=1S/C22H23F3N2O3/c23-17-12-16(13-18(24)19(17)25)20(15-4-2-1-3-5-15)29-11-10-27-8-6-22(7-9-27)14-26-21(28)30-22/h1-5,12-13,20H,6-11,14H2,(H,26,28)
InChIKeySXASXAGVGJLESH-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.78
Rot. Bonds6

About 8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 10273632) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID10273632
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCN(CCOC(c3ccccc3)c3cc(F)c(F)c(F)c3)CC2)O1
InChIInChI=1S/C22H23F3N2O3/c23-17-12-16(13-18(24)19(17)25)20(15-4-2-1-3-5-15)29-11-10-27-8-6-22(7-9-27)14-26-21(28)30-22/h1-5,12-13,20H,6-11,14H2,(H,26,28)
InChIKeySXASXAGVGJLESH-UHFFFAOYSA-N
XLogP3.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide
CID 44444658
4-{3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]oct-8-yl}-butylamine
CID 44342205
3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane-8-carbaldehyde
CID 44357332
[4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 4913166
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(beta-methoxyphenethyl)-, hydrochloride
CID 212028
8-[3-(Benzyloxy)propyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70787813
4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]piperazine-1-carboxamide
CID 172438025
Ahr 14310C
CID 147961
(3R,4S)-3-({(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl}oxy)-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide
CID 11431525
tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamate
CID 72193184
Omarigliptin Impurity 28
CID 118613910
tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-morpholin-4-yl-3,6-dihydro-2H-pyran-3-yl]carbamate
CID 145406188

Frequently Asked Questions

What is the IUPAC name of 8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 10273632) is 8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1NCC2(CCN(CCOC(c3ccccc3)c3cc(F)c(F)c(F)c3)CC2)O1.
What is the InChIKey of 8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is SXASXAGVGJLESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c23-17-12-16(13-18(24)19(17)25)20(15-4-2-1-3-5-15)29-11-10-27-8-6-22(7-9-27)14-26-21(28)30-22/h1-5,12-13,20H,6-11,14H2,(H,26,28).
What are the key properties of 8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 420.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 10273632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).