benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H25F3N2O4 — CID 171956566

IUPACbenzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ncc(C(F)(F)F)cc1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H25F3N2O4/c1-31-20-19(10-16(13-27-20)23(24,25)26)22(30)11-17-8-5-9-18(12-22)28(17)21(29)32-14-15-6-3-2-4-7-15/h2-4,6-7,10,13,17-18,30H,5,8-9,11-12,14H2,1H3
InChIKeyHLKPNKCAVIBJPQ-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.65
Rot. Bonds4

About benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171956566) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171956566
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Namebenzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ncc(C(F)(F)F)cc1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H25F3N2O4/c1-31-20-19(10-16(13-27-20)23(24,25)26)22(30)11-17-8-5-9-18(12-22)28(17)21(29)32-14-15-6-3-2-4-7-15/h2-4,6-7,10,13,17-18,30H,5,8-9,11-12,14H2,1H3
InChIKeyHLKPNKCAVIBJPQ-UHFFFAOYSA-N
XLogP4.65
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954525
benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960281
benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942349
benzyl 3-hydroxy-3-[3-methoxy-4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956966
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963748
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958077
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956101
benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956680
benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951757

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171956566) is benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1ncc(C(F)(F)F)cc1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HLKPNKCAVIBJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-31-20-19(10-16(13-27-20)23(24,25)26)22(30)11-17-8-5-9-18(12-22)28(17)21(29)32-14-15-6-3-2-4-7-15/h2-4,6-7,10,13,17-18,30H,5,8-9,11-12,14H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 450.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171956566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).