(3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride

C21H24ClF3N2O2 — CID 20651459

IUPAC(3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride
SMILESCOc1ccc(C(F)(F)F)nc1[C@@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1.Cl
InChIInChI=1S/C21H23F3N2O2.ClH/c1-27-16-8-9-17(21(22,23)24)26-18(16)15-12-20(28-13-15)10-5-11-25-19(20)14-6-3-2-4-7-14;/h2-4,6-9,15,19,25H,5,10-13H2,1H3;1H/t15-,19-,20+;/m0./s1
InChIKeyYHOJARZPQYRJBG-BNYGDTNWSA-N
MW428.88 g/mol
LogP4.90
Rot. Bonds3

About (3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride

(3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride (PubChem CID 20651459) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is (3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride.

Molecular Properties

Compound Name(3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride
PubChem CID20651459
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name(3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride
SMILESCOc1ccc(C(F)(F)F)nc1[C@@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1.Cl
InChIInChI=1S/C21H23F3N2O2.ClH/c1-27-16-8-9-17(21(22,23)24)26-18(16)15-12-20(28-13-15)10-5-11-25-19(20)14-6-3-2-4-7-14;/h2-4,6-9,15,19,25H,5,10-13H2,1H3;1H/t15-,19-,20+;/m0./s1
InChIKeyYHOJARZPQYRJBG-BNYGDTNWSA-N
XLogP4.90
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride?
The IUPAC name of (3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride (CID 20651459) is (3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride.
What is the SMILES notation for (3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride?
The canonical SMILES for (3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride is COc1ccc(C(F)(F)F)nc1[C@@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1.Cl.
What is the InChIKey of (3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride?
The InChIKey is YHOJARZPQYRJBG-BNYGDTNWSA-N. The full InChI is InChI=1S/C21H23F3N2O2.ClH/c1-27-16-8-9-17(21(22,23)24)26-18(16)15-12-20(28-13-15)10-5-11-25-19(20)14-6-3-2-4-7-14;/h2-4,6-9,15,19,25H,5,10-13H2,1H3;1H/t15-,19-,20+;/m0./s1.
What are the key properties of (3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride?
(3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride has a molecular weight of 428.88 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride is sourced from PubChem (CID 20651459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).