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

C20H26FN5O2 — CID 162872837

IUPAC(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-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(CCO)nn1
InChIInChI=1S/C20H26FN5O2/c21-16-3-1-14(2-4-16)10-22-20(28)19-13-25-7-5-15(19)9-18(25)12-26-11-17(6-8-27)23-24-26/h1-4,11,15,18-19,27H,5-10,12-13H2,(H,22,28)/t15-,18-,19-/m1/s1
InChIKeyBBDWLIBQDLHGNW-ATZDWAIDSA-N
MW387.46 g/mol
LogP0.98
Rot. Bonds7

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

(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 162872837) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID162872837
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-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(CCO)nn1
InChIInChI=1S/C20H26FN5O2/c21-16-3-1-14(2-4-16)10-22-20(28)19-13-25-7-5-15(19)9-18(25)12-26-11-17(6-8-27)23-24-26/h1-4,11,15,18-19,27H,5-10,12-13H2,(H,22,28)/t15-,18-,19-/m1/s1
InChIKeyBBDWLIBQDLHGNW-ATZDWAIDSA-N
XLogP0.98
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-N-[(4-fluorophenyl)methyl]-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942331
(3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716081
(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
(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722037
(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942335
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163154251
(3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44715992
(3R,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942459
6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148476
(3S,4R,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797222
(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716097

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (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) is (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-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(CCO)nn1.
What is the InChIKey of (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is BBDWLIBQDLHGNW-ATZDWAIDSA-N. The full InChI is InChI=1S/C20H26FN5O2/c21-16-3-1-14(2-4-16)10-22-20(28)19-13-25-7-5-15(19)9-18(25)12-26-11-17(6-8-27)23-24-26/h1-4,11,15,18-19,27H,5-10,12-13H2,(H,22,28)/t15-,18-,19-/m1/s1.
What are the key properties of (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 162872837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).