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

C24H26FN5O — CID 11942335

IUPAC(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C24H26FN5O/c25-20-8-6-17(7-9-20)13-26-24(31)22-15-29-11-10-19(22)12-21(29)14-30-16-23(27-28-30)18-4-2-1-3-5-18/h1-9,16,19,21-22H,10-15H2,(H,26,31)/t19-,21-,22+/m1/s1
InChIKeySNGPEIJZWGGCBQ-FCEUIQTBSA-N
MW419.50 g/mol
LogP3.11
Rot. Bonds6

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

(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942335) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is (3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942335
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C24H26FN5O/c25-20-8-6-17(7-9-20)13-26-24(31)22-15-29-11-10-19(22)12-21(29)14-30-16-23(27-28-30)18-4-2-1-3-5-18/h1-9,16,19,21-22H,10-15H2,(H,26,31)/t19-,21-,22+/m1/s1
InChIKeySNGPEIJZWGGCBQ-FCEUIQTBSA-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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Related Compounds

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)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941803
(3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722134
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148961
(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797164
(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942669
(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162872837
(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)-N-[(4-fluorophenyl)methyl]-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942331
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73149226
(3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716081

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942335) is (3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of (3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SNGPEIJZWGGCBQ-FCEUIQTBSA-N. The full InChI is InChI=1S/C24H26FN5O/c25-20-8-6-17(7-9-20)13-26-24(31)22-15-29-11-10-19(22)12-21(29)14-30-16-23(27-28-30)18-4-2-1-3-5-18/h1-9,16,19,21-22H,10-15H2,(H,26,31)/t19-,21-,22+/m1/s1.
What are the key properties of (3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-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,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).