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

C20H27FN5O+ — CID 11941898

IUPAC(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[NH+]2CC[C@H]1C[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)/p+1/t15-,17+,18-/m0/s1
InChIKeyFNUMJEPNCUJEEA-JQHSSLGASA-O
MW372.47 g/mol
LogP0.90
Rot. Bonds5

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

(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11941898) has the molecular formula C20H27FN5O+ and a molecular weight of 372.47 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11941898
Molecular FormulaC20H27FN5O+
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[NH+]2CC[C@H]1C[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)/p+1/t15-,17+,18-/m0/s1
InChIKeyFNUMJEPNCUJEEA-JQHSSLGASA-O
XLogP0.90
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11941898) is (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is CC(C)NC(=O)[C@H]1C[NH+]2CC[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-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is FNUMJEPNCUJEEA-JQHSSLGASA-O. 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)/p+1/t15-,17+,18-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11941898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).