(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

C20H26FN5O2 — CID 11943138

IUPAC(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C20H26FN5O2/c1-28-9-7-22-20(27)18-12-25-8-6-15(18)10-17(25)11-26-13-19(23-24-26)14-2-4-16(21)5-3-14/h2-5,13,15,17-18H,6-12H2,1H3,(H,22,27)/t15-,17+,18-/m0/s1
InChIKeyNEOJNFGUFRNWEQ-JQHSSLGASA-N
MW387.46 g/mol
LogP1.56
Rot. Bonds7

About (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11943138) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11943138
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C20H26FN5O2/c1-28-9-7-22-20(27)18-12-25-8-6-15(18)10-17(25)11-26-13-19(23-24-26)14-2-4-16(21)5-3-14/h2-5,13,15,17-18H,6-12H2,1H3,(H,22,27)/t15-,17+,18-/m0/s1
InChIKeyNEOJNFGUFRNWEQ-JQHSSLGASA-N
XLogP1.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73149226
(3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163082925
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941783
(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-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148961
6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73130602
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714261
(3R,6R)-N-cyclopropyl-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716307
N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74450789
(3R,4R,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 25388825
(3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 25388827
(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942593

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11943138) is (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is COCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is NEOJNFGUFRNWEQ-JQHSSLGASA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-28-9-7-22-20(27)18-12-25-8-6-15(18)10-17(25)11-26-13-19(23-24-26)14-2-4-16(21)5-3-14/h2-5,13,15,17-18H,6-12H2,1H3,(H,22,27)/t15-,17+,18-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 1.56, 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-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11943138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).