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

C21H22F3NO2 — CID 70270819

IUPAC(3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)Oc1ccccc1[C@H]1CO[C@@]2(CCCNC2c2ccccc2)C1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)27-18-10-5-4-9-17(18)16-13-20(26-14-16)11-6-12-25-19(20)15-7-2-1-3-8-15/h1-5,7-10,16,19,25H,6,11-14H2/t16-,19?,20+/m1/s1
InChIKeyHMIHSRPYCCTTGJ-VBHUFULTSA-N
MW377.41 g/mol
LogP4.95
Rot. Bonds3

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

(3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane (PubChem CID 70270819) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is (3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
PubChem CID70270819
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name(3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)Oc1ccccc1[C@H]1CO[C@@]2(CCCNC2c2ccccc2)C1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)27-18-10-5-4-9-17(18)16-13-20(26-14-16)11-6-12-25-19(20)15-7-2-1-3-8-15/h1-5,7-10,16,19,25H,6,11-14H2/t16-,19?,20+/m1/s1
InChIKeyHMIHSRPYCCTTGJ-VBHUFULTSA-N
XLogP4.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane (CID 70270819) is (3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane is FC(F)(F)Oc1ccccc1[C@H]1CO[C@@]2(CCCNC2c2ccccc2)C1.
What is the InChIKey of (3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is HMIHSRPYCCTTGJ-VBHUFULTSA-N. The full InChI is InChI=1S/C21H22F3NO2/c22-21(23,24)27-18-10-5-4-9-17(18)16-13-20(26-14-16)11-6-12-25-19(20)15-7-2-1-3-8-15/h1-5,7-10,16,19,25H,6,11-14H2/t16-,19?,20+/m1/s1.
What are the key properties of (3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
(3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 377.41 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 70270819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).