(3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride

C22H23ClF3NO4 — CID 70290574

IUPAC(3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1[C@@H]1C[C@@]2(CCCN[C@H]2c2ccccc2)OC1=O.Cl
InChIInChI=1S/C22H22F3NO4.ClH/c1-28-18-9-8-15(29-22(23,24)25)12-16(18)17-13-21(30-20(17)27)10-5-11-26-19(21)14-6-3-2-4-7-14;/h2-4,6-9,12,17,19,26H,5,10-11,13H2,1H3;1H/t17-,19-,21+;/m0./s1
InChIKeyQCLTYFPUBYZUKQ-ACNBTXOESA-N
MW457.88 g/mol
LogP4.91
Rot. Bonds4

About (3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride

(3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 70290574) has the molecular formula C22H23ClF3NO4 and a molecular weight of 457.88 g/mol. Its IUPAC name is (3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride
PubChem CID70290574
Molecular FormulaC22H23ClF3NO4
Molecular Weight457.88 g/mol
Exact Mass457.13
IUPAC Name(3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1[C@@H]1C[C@@]2(CCCN[C@H]2c2ccccc2)OC1=O.Cl
InChIInChI=1S/C22H22F3NO4.ClH/c1-28-18-9-8-15(29-22(23,24)25)12-16(18)17-13-21(30-20(17)27)10-5-11-26-19(21)14-6-3-2-4-7-14;/h2-4,6-9,12,17,19,26H,5,10-11,13H2,1H3;1H/t17-,19-,21+;/m0./s1
InChIKeyQCLTYFPUBYZUKQ-ACNBTXOESA-N
XLogP4.91
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one
CID 70289159
(3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
CID 57264884
(3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
CID 70231803
(2R)-2-[2-methoxy-5-(trifluoromethoxy)phenyl]pyrrolidine;hydrochloride
CID 171196000
(3R,5R,10S)-3-[2-(5-methyl-3H-1,2-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
CID 139860366
(3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
CID 56974811
(3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
CID 70270819
(3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
CID 57283437
(3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride
CID 20651459
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid
CID 54151733
(5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene
CID 70269171

Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride?
The IUPAC name of (3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride (CID 70290574) is (3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride.
What is the SMILES notation for (3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride?
The canonical SMILES for (3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride is COc1ccc(OC(F)(F)F)cc1[C@@H]1C[C@@]2(CCCN[C@H]2c2ccccc2)OC1=O.Cl.
What is the InChIKey of (3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is QCLTYFPUBYZUKQ-ACNBTXOESA-N. The full InChI is InChI=1S/C22H22F3NO4.ClH/c1-28-18-9-8-15(29-22(23,24)25)12-16(18)17-13-21(30-20(17)27)10-5-11-26-19(21)14-6-3-2-4-7-14;/h2-4,6-9,12,17,19,26H,5,10-11,13H2,1H3;1H/t17-,19-,21+;/m0./s1.
What are the key properties of (3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride?
(3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 457.88 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 70290574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).