benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H23F3N2O4 — CID 171942349

IUPACbenzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ncc(C(F)(F)F)cc1C(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H23F3N2O4/c1-31-21-19(11-16(12-27-21)23(24,25)26)20(29)15-9-17-7-8-18(10-15)28(17)22(30)32-13-14-5-3-2-4-6-14/h2-6,11-12,15,17-18H,7-10,13H2,1H3
InChIKeyPWSZKYVXJNMAJQ-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.87
Rot. Bonds5

About benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171942349) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171942349
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Namebenzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ncc(C(F)(F)F)cc1C(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H23F3N2O4/c1-31-21-19(11-16(12-27-21)23(24,25)26)20(29)15-9-17-7-8-18(10-15)28(17)22(30)32-13-14-5-3-2-4-6-14/h2-6,11-12,15,17-18H,7-10,13H2,1H3
InChIKeyPWSZKYVXJNMAJQ-UHFFFAOYSA-N
XLogP4.87
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956566
benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943896
benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940450
benzyl 3-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940386
benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942924
benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949624
benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945240
benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943099
benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948663
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171942349) is benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ncc(C(F)(F)F)cc1C(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PWSZKYVXJNMAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-31-21-19(11-16(12-27-21)23(24,25)26)20(29)15-9-17-7-8-18(10-15)28(17)22(30)32-13-14-5-3-2-4-6-14/h2-6,11-12,15,17-18H,7-10,13H2,1H3.
What are the key properties of benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 448.44 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171942349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).