2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C24H26F4N2O4 — CID 155868455

IUPAC2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(c1ccccc1)N1CCOCC2(CC(=O)N(c3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN2O2.C2HF3O2/c1-17(18-5-3-2-4-6-18)24-11-12-27-16-22(14-24)13-21(26)25(15-22)20-9-7-19(23)8-10-20;3-2(4,5)1(6)7/h2-10,17H,11-16H2,1H3;(H,6,7)
InChIKeyYOQRYWTUMRPRQJ-UHFFFAOYSA-N
MW482.47 g/mol
LogP4.28
Rot. Bonds3

About 2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155868455) has the molecular formula C24H26F4N2O4 and a molecular weight of 482.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155868455
Molecular FormulaC24H26F4N2O4
Molecular Weight482.47 g/mol
Exact Mass482.18
IUPAC Name2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(c1ccccc1)N1CCOCC2(CC(=O)N(c3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN2O2.C2HF3O2/c1-17(18-5-3-2-4-6-18)24-11-12-27-16-22(14-24)13-21(26)25(15-22)20-9-7-19(23)8-10-20;3-2(4,5)1(6)7/h2-10,17H,11-16H2,1H3;(H,6,7)
InChIKeyYOQRYWTUMRPRQJ-UHFFFAOYSA-N
XLogP4.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155867747
2-(4-fluorophenyl)-10-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131678981
2-(4-fluorophenyl)-3-oxo-N-phenyl-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 134073071
4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 155841326
(6S)-4-(4-fluorophenyl)-N,N-dimethyl-3-oxo-1,11-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
CID 97374585
2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868184
5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptane
CID 142625115
10-(2,2-diphenylacetyl)-4-(4-fluorophenyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 110150099
1H-indol-2-yl-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155855375
4-(1-phenylethyl)morpholine;hydrochloride
CID 3057369
7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 12990897
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-oxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one
CID 167764287

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155868455) is 2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CC(c1ccccc1)N1CCOCC2(CC(=O)N(c3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is YOQRYWTUMRPRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2.C2HF3O2/c1-17(18-5-3-2-4-6-18)24-11-12-27-16-22(14-24)13-21(26)25(15-22)20-9-7-19(23)8-10-20;3-2(4,5)1(6)7/h2-10,17H,11-16H2,1H3;(H,6,7).
What are the key properties of 2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 482.47 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).