(3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane

C20H21F3N2O — CID 67402669

IUPAC(3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1ccc(-c2cccc([C@@H]3COC4(CCNCC4)C3)c2)nc1
InChIInChI=1S/C20H21F3N2O/c21-20(22,23)17-4-5-18(25-12-17)15-3-1-2-14(10-15)16-11-19(26-13-16)6-8-24-9-7-19/h1-5,10,12,16,24H,6-9,11,13H2/t16-/m0/s1
InChIKeyHUMSSRUBTUOTHJ-INIZCTEOSA-N
MW362.40 g/mol
LogP4.39
Rot. Bonds2

About (3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane

(3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 67402669) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is (3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID67402669
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name(3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1ccc(-c2cccc([C@@H]3COC4(CCNCC4)C3)c2)nc1
InChIInChI=1S/C20H21F3N2O/c21-20(22,23)17-4-5-18(25-12-17)15-3-1-2-14(10-15)16-11-19(26-13-16)6-8-24-9-7-19/h1-5,10,12,16,24H,6-9,11,13H2/t16-/m0/s1
InChIKeyHUMSSRUBTUOTHJ-INIZCTEOSA-N
XLogP4.39
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 46208421
(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-8-azaspiro[4.5]decane
CID 124977238
(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-8-azaspiro[4.5]decane
CID 124977237
3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-8-azaspiro[4.5]decane
CID 110131042
(3R)-3-phenyl-1-oxa-8-azaspiro[4.5]decane
CID 124703511
(3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 68608500
(3S)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane
CID 67402871
2-(3-tert-butylphenyl)-5-(trifluoromethyl)pyridine
CID 58432818
iridium;tris(2-phenyl-5-(trifluoromethyl)pyridine)
CID 173119875
(3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 57399792
acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane
CID 154920020
3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1-oxa-8-azaspiro[4.5]decane
CID 102930637

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane (CID 67402669) is (3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane is FC(F)(F)c1ccc(-c2cccc([C@@H]3COC4(CCNCC4)C3)c2)nc1.
What is the InChIKey of (3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is HUMSSRUBTUOTHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F3N2O/c21-20(22,23)17-4-5-18(25-12-17)15-3-1-2-14(10-15)16-11-19(26-13-16)6-8-24-9-7-19/h1-5,10,12,16,24H,6-9,11,13H2/t16-/m0/s1.
What are the key properties of (3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane?
(3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 362.40 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 67402669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).