(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

C25H27F3N2O3 — CID 139860366

IUPAC(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
SMILESCC1=CCN(c2ccc(OC(F)(F)F)cc2[C@@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)O1
InChIInChI=1S/C25H27F3N2O3/c1-17-10-13-30(33-17)22-9-8-20(32-25(26,27)28)14-21(22)19-15-24(31-16-19)11-5-12-29-23(24)18-6-3-2-4-7-18/h2-4,6-10,14,19,23,29H,5,11-13,15-16H2,1H3/t19-,23-,24+/m0/s1
InChIKeyKFPDOBDYEGTFDZ-WDJPJFJCSA-N
MW460.50 g/mol
LogP5.61
Rot. Bonds4

About (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

(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 (PubChem CID 139860366) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139860366
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name(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
SMILESCC1=CCN(c2ccc(OC(F)(F)F)cc2[C@@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)O1
InChIInChI=1S/C25H27F3N2O3/c1-17-10-13-30(33-17)22-9-8-20(32-25(26,27)28)14-21(22)19-15-24(31-16-19)11-5-12-29-23(24)18-6-3-2-4-7-18/h2-4,6-10,14,19,23,29H,5,11-13,15-16H2,1H3/t19-,23-,24+/m0/s1
InChIKeyKFPDOBDYEGTFDZ-WDJPJFJCSA-N
XLogP5.61
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CCN(c2ccc(OC(F)(F)F)cc2[C@@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)O1.
What is the InChIKey of (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?
The InChIKey is KFPDOBDYEGTFDZ-WDJPJFJCSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-17-10-13-30(33-17)22-9-8-20(32-25(26,27)28)14-21(22)19-15-24(31-16-19)11-5-12-29-23(24)18-6-3-2-4-7-18/h2-4,6-10,14,19,23,29H,5,11-13,15-16H2,1H3/t19-,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.50 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139860366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).