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

C21H29FN6O — CID 11942301

IUPAC(3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1
InChIInChI=1S/C21H29FN6O/c1-26(2)11-18-12-28(25-24-18)13-19-9-16-7-8-27(19)14-20(16)21(29)23-10-15-3-5-17(22)6-4-15/h3-6,12,16,19-20H,7-11,13-14H2,1-2H3,(H,23,29)/t16-,19+,20-/m0/s1
InChIKeyAXDAHESOEZNZFW-DBVUQKKJSA-N
MW400.50 g/mol
LogP1.51
Rot. Bonds7

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

(3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942301) has the molecular formula C21H29FN6O and a molecular weight of 400.50 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942301
Molecular FormulaC21H29FN6O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC Name(3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1
InChIInChI=1S/C21H29FN6O/c1-26(2)11-18-12-28(25-24-18)13-19-9-16-7-8-27(19)14-20(16)21(29)23-10-15-3-5-17(22)6-4-15/h3-6,12,16,19-20H,7-11,13-14H2,1-2H3,(H,23,29)/t16-,19+,20-/m0/s1
InChIKeyAXDAHESOEZNZFW-DBVUQKKJSA-N
XLogP1.51
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942301) is (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CN(C)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is AXDAHESOEZNZFW-DBVUQKKJSA-N. The full InChI is InChI=1S/C21H29FN6O/c1-26(2)11-18-12-28(25-24-18)13-19-9-16-7-8-27(19)14-20(16)21(29)23-10-15-3-5-17(22)6-4-15/h3-6,12,16,19-20H,7-11,13-14H2,1-2H3,(H,23,29)/t16-,19+,20-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).