6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

C22H24FN5O2 — CID 73148961

IUPAC6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccco1)C1CN2CCC1CC2Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C22H24FN5O2/c23-17-5-3-15(4-6-17)21-14-28(26-25-21)12-18-10-16-7-8-27(18)13-20(16)22(29)24-11-19-2-1-9-30-19/h1-6,9,14,16,18,20H,7-8,10-13H2,(H,24,29)
InChIKeyXKDVLBXCSFKRIM-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.70
Rot. Bonds6

About 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 73148961) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID73148961
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccco1)C1CN2CCC1CC2Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C22H24FN5O2/c23-17-5-3-15(4-6-17)21-14-28(26-25-21)12-18-10-16-7-8-27(18)13-20(16)22(29)24-11-19-2-1-9-30-19/h1-6,9,14,16,18,20H,7-8,10-13H2,(H,24,29)
InChIKeyXKDVLBXCSFKRIM-UHFFFAOYSA-N
XLogP2.70
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941767
(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942335
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714261
(3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942251
(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942886
(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941771
(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942275
(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,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942259
N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148666
(3R,4S,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941803

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 73148961) is 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1ccco1)C1CN2CCC1CC2Cn1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is XKDVLBXCSFKRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c23-17-5-3-15(4-6-17)21-14-28(26-25-21)12-18-10-16-7-8-27(18)13-20(16)22(29)24-11-19-2-1-9-30-19/h1-6,9,14,16,18,20H,7-8,10-13H2,(H,24,29).
What are the key properties of 6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 2.70, 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-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 73148961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).