(3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane

C13H16F3N3O2 — CID 97394172

IUPAC(3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
SMILESCO[C@@H]1CO[C@]2(CCN(c3nccc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C13H16F3N3O2/c1-20-9-6-12(21-7-9)3-5-19(8-12)11-17-4-2-10(18-11)13(14,15)16/h2,4,9H,3,5-8H2,1H3/t9-,12+/m0/s1
InChIKeyOSWZORFYTZBCRR-JOYOIKCWSA-N
MW303.28 g/mol
LogP1.88
Rot. Bonds2

About (3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane

(3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 97394172) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
PubChem CID97394172
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
SMILESCO[C@@H]1CO[C@]2(CCN(c3nccc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C13H16F3N3O2/c1-20-9-6-12(21-7-9)3-5-19(8-12)11-17-4-2-10(18-11)13(14,15)16/h2,4,9H,3,5-8H2,1H3/t9-,12+/m0/s1
InChIKeyOSWZORFYTZBCRR-JOYOIKCWSA-N
XLogP1.88
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane with MolForge

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Related Compounds

(5S)-7-(4-methylpyrimidin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
CID 97597976
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167222038
8-(Methoxymethyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 177009414
N,N-bis(oxolan-2-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 71940033
5-Methoxy-9-[4-(trifluoromethyl)pyrimidin-2-YL]-1-oxa-9-azaspiro[5.5]undecane
CID 72938869
N-[(2-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 80189749
N,N-bis[[(2S)-oxolan-2-yl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 97018368
N-[[(2S)-oxolan-2-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 97018369
N,N-bis[[(2R)-oxolan-2-yl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 97018370
(5R)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane
CID 97210477
(5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane
CID 97210478
(3S,5S)-3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
CID 97394011

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane (CID 97394172) is (3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane is CO[C@@H]1CO[C@]2(CCN(c3nccc(C(F)(F)F)n3)C2)C1.
What is the InChIKey of (3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is OSWZORFYTZBCRR-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-20-9-6-12(21-7-9)3-5-19(8-12)11-17-4-2-10(18-11)13(14,15)16/h2,4,9H,3,5-8H2,1H3/t9-,12+/m0/s1.
What are the key properties of (3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
(3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 303.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 97394172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).