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

C20H26FN5O — CID 44715929

IUPAC(3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C20H26FN5O/c1-13(2)22-20(27)18-11-25-8-7-15(18)9-17(25)10-26-12-19(23-24-26)14-3-5-16(21)6-4-14/h3-6,12-13,15,17-18H,7-11H2,1-2H3,(H,22,27)/t15?,17-,18+/m1/s1
InChIKeyFNUMJEPNCUJEEA-KVJCIMDZSA-N
MW371.46 g/mol
LogP2.32
Rot. Bonds5

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

(3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44715929) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is (3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44715929
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name(3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C20H26FN5O/c1-13(2)22-20(27)18-11-25-8-7-15(18)9-17(25)10-26-12-19(23-24-26)14-3-5-16(21)6-4-14/h3-6,12-13,15,17-18H,7-11H2,1-2H3,(H,22,27)/t15?,17-,18+/m1/s1
InChIKeyFNUMJEPNCUJEEA-KVJCIMDZSA-N
XLogP2.32
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44715929) is (3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide is CC(C)NC(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of (3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is FNUMJEPNCUJEEA-KVJCIMDZSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-13(2)22-20(27)18-11-25-8-7-15(18)9-17(25)10-26-12-19(23-24-26)14-3-5-16(21)6-4-14/h3-6,12-13,15,17-18H,7-11H2,1-2H3,(H,22,27)/t15?,17-,18+/m1/s1.
What are the key properties of (3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44715929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).