6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

C23H25FN6O — CID 74714261

IUPAC6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1cccnc1)C1CN2CCC1CC2Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C23H25FN6O/c24-19-5-3-17(4-6-19)22-15-30(28-27-22)13-20-10-18-7-9-29(20)14-21(18)23(31)26-12-16-2-1-8-25-11-16/h1-6,8,11,15,18,20-21H,7,9-10,12-14H2,(H,26,31)
InChIKeyGNBAKWASWREXJD-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.51
Rot. Bonds6

About 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 74714261) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID74714261
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1cccnc1)C1CN2CCC1CC2Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C23H25FN6O/c24-19-5-3-17(4-6-19)22-15-30(28-27-22)13-20-10-18-7-9-29(20)14-21(18)23(31)26-12-16-2-1-8-25-11-16/h1-6,8,11,15,18,20-21H,7,9-10,12-14H2,(H,26,31)
InChIKeyGNBAKWASWREXJD-UHFFFAOYSA-N
XLogP2.51
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722134
(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942335
(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722033
(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716178
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148961
(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722037
6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714238
(3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941803
(3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162796229
(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11943138
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73149226
(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716189

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 74714261) is 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1cccnc1)C1CN2CCC1CC2Cn1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is GNBAKWASWREXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c24-19-5-3-17(4-6-19)22-15-30(28-27-22)13-20-10-18-7-9-29(20)14-21(18)23(31)26-12-16-2-1-8-25-11-16/h1-6,8,11,15,18,20-21H,7,9-10,12-14H2,(H,26,31).
What are the key properties of 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 74714261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).