(3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone

C21H27F3N2O4 — CID 164710143

IUPAC(3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCOc1nc(OC2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1C(F)(F)F
InChIInChI=1S/C21H27F3N2O4/c1-19(28)9-13(10-19)18(27)26-11-20(12-26)7-5-14(6-8-20)30-16-4-3-15(21(22,23)24)17(25-16)29-2/h3-4,13-14,28H,5-12H2,1-2H3
InChIKeyGWQWDPTXEUXERW-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.42
Rot. Bonds4

About (3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone

(3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone (PubChem CID 164710143) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone
PubChem CID164710143
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCOc1nc(OC2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1C(F)(F)F
InChIInChI=1S/C21H27F3N2O4/c1-19(28)9-13(10-19)18(27)26-11-20(12-26)7-5-14(6-8-20)30-16-4-3-15(21(22,23)24)17(25-16)29-2/h3-4,13-14,28H,5-12H2,1-2H3
InChIKeyGWQWDPTXEUXERW-UHFFFAOYSA-N
XLogP3.42
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US11802111, Example 459
CID 164710059
US11802111, Example 446
CID 164710185
US11802111, Example 466
CID 164710187
US11802111, Example 282
CID 164710271
US11802111, Example 440
CID 164709974
US11802111, Example 449
CID 164709985
US11802111, Example 441
CID 164710025
US11802111, Example 451
CID 164710064
US11802111, Example 309
CID 164710073
US11802111, Example 438
CID 164710078
US11802111, Example 465
CID 164710100
US11802111, Example 421
CID 164710113

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone (CID 164710143) is (3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone is COc1nc(OC2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1C(F)(F)F.
What is the InChIKey of (3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is GWQWDPTXEUXERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O4/c1-19(28)9-13(10-19)18(27)26-11-20(12-26)7-5-14(6-8-20)30-16-4-3-15(21(22,23)24)17(25-16)29-2/h3-4,13-14,28H,5-12H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 428.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylcyclobutyl)-[7-[[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 164710143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).