(3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C24H26FN5O — CID 44715991

IUPAC(3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C24H26FN5O/c25-20-8-6-18(7-9-20)23-16-30(28-27-23)14-21-12-19-10-11-29(21)15-22(19)24(31)26-13-17-4-2-1-3-5-17/h1-9,16,19,21-22H,10-15H2,(H,26,31)/t19?,21-,22+/m1/s1
InChIKeyYNTRRQCZJFQHJC-WXPBMIAQSA-N
MW419.50 g/mol
LogP3.11
Rot. Bonds6

About (3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44715991) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is (3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44715991
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name(3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C24H26FN5O/c25-20-8-6-18(7-9-20)23-16-30(28-27-23)14-21-12-19-10-11-29(21)15-22(19)24(31)26-13-17-4-2-1-3-5-17/h1-9,16,19,21-22H,10-15H2,(H,26,31)/t19?,21-,22+/m1/s1
InChIKeyYNTRRQCZJFQHJC-WXPBMIAQSA-N
XLogP3.11
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44715991) is (3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1ccccc1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of (3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is YNTRRQCZJFQHJC-WXPBMIAQSA-N. The full InChI is InChI=1S/C24H26FN5O/c25-20-8-6-18(7-9-20)23-16-30(28-27-23)14-21-12-19-10-11-29(21)15-22(19)24(31)26-13-17-4-2-1-3-5-17/h1-9,16,19,21-22H,10-15H2,(H,26,31)/t19?,21-,22+/m1/s1.
What are the key properties of (3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N-benzyl-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44715991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).