(3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane

C22H24F3NO2 — CID 70231803

IUPAC(3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESCOc1ccc(C(F)(F)F)cc1[C@@H]1CO[C@@]2(CCCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C22H24F3NO2/c1-27-19-9-8-17(22(23,24)25)12-18(19)16-13-21(28-14-16)10-5-11-26-20(21)15-6-3-2-4-7-15/h2-4,6-9,12,16,20,26H,5,10-11,13-14H2,1H3/t16-,20-,21-/m0/s1
InChIKeyBGDPHCDFHQZNLQ-NDXORKPFSA-N
MW391.43 g/mol
LogP5.08
Rot. Bonds3

About (3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane

(3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (PubChem CID 70231803) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
PubChem CID70231803
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Name(3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESCOc1ccc(C(F)(F)F)cc1[C@@H]1CO[C@@]2(CCCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C22H24F3NO2/c1-27-19-9-8-17(22(23,24)25)12-18(19)16-13-21(28-14-16)10-5-11-26-20(21)15-6-3-2-4-7-15/h2-4,6-9,12,16,20,26H,5,10-11,13-14H2,1H3/t16-,20-,21-/m0/s1
InChIKeyBGDPHCDFHQZNLQ-NDXORKPFSA-N
XLogP5.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (CID 70231803) is (3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is COc1ccc(C(F)(F)F)cc1[C@@H]1CO[C@@]2(CCCN[C@H]2c2ccccc2)C1.
What is the InChIKey of (3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is BGDPHCDFHQZNLQ-NDXORKPFSA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-27-19-9-8-17(22(23,24)25)12-18(19)16-13-21(28-14-16)10-5-11-26-20(21)15-6-3-2-4-7-15/h2-4,6-9,12,16,20,26H,5,10-11,13-14H2,1H3/t16-,20-,21-/m0/s1.
What are the key properties of (3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
(3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 391.43 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 70231803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).