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

C19H24FN5O2 — CID 162797164

IUPAC(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)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(CO)nn1
InChIInChI=1S/C19H24FN5O2/c20-15-3-1-13(2-4-15)8-21-19(27)18-11-24-6-5-14(18)7-17(24)10-25-9-16(12-26)22-23-25/h1-4,9,14,17-18,26H,5-8,10-12H2,(H,21,27)/t14-,17-,18-/m1/s1
InChIKeyOHKAYGACEBQSTH-ZTFGCOKTSA-N
MW373.43 g/mol
LogP0.94
Rot. Bonds6

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

(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 162797164) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)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-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID162797164
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)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(CO)nn1
InChIInChI=1S/C19H24FN5O2/c20-15-3-1-13(2-4-15)8-21-19(27)18-11-24-6-5-14(18)7-17(24)10-25-9-16(12-26)22-23-25/h1-4,9,14,17-18,26H,5-8,10-12H2,(H,21,27)/t14-,17-,18-/m1/s1
InChIKeyOHKAYGACEBQSTH-ZTFGCOKTSA-N
XLogP0.94
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[(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)-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
(3S,4R,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797222
(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
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714261
6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148712
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148961

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)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-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 162797164) is (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)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(CO)nn1.
What is the InChIKey of (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is OHKAYGACEBQSTH-ZTFGCOKTSA-N. The full InChI is InChI=1S/C19H24FN5O2/c20-15-3-1-13(2-4-15)8-21-19(27)18-11-24-6-5-14(18)7-17(24)10-25-9-16(12-26)22-23-25/h1-4,9,14,17-18,26H,5-8,10-12H2,(H,21,27)/t14-,17-,18-/m1/s1.
What are the key properties of (3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 373.43 g/mol, XLogP of 0.94, 6 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-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 162797164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).