(1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

C19H21F6N4+ — CID 57340861

IUPAC(1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn1)C2
InChIInChI=1S/C19H21F6N4/c1-29(2)15-3-4-16(29)9-14(8-15)28-10-17(26-27-28)11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-7,10,14-16H,3-4,8-9H2,1-2H3/q+1/t14?,15-,16+
InChIKeyPPYDHVDMMAYDDI-MQVJKMGUSA-N
MW419.39 g/mol
LogP4.93
Rot. Bonds2

About (1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

(1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 57340861) has the molecular formula C19H21F6N4+ and a molecular weight of 419.39 g/mol. Its IUPAC name is (1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
PubChem CID57340861
Molecular FormulaC19H21F6N4+
Molecular Weight419.39 g/mol
Exact Mass419.17
IUPAC Name(1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn1)C2
InChIInChI=1S/C19H21F6N4/c1-29(2)15-3-4-16(29)9-14(8-15)28-10-17(26-27-28)11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-7,10,14-16H,3-4,8-9H2,1-2H3/q+1/t14?,15-,16+
InChIKeyPPYDHVDMMAYDDI-MQVJKMGUSA-N
XLogP4.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-4-(4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219160
(3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70674996
(3R)-3-[4-(3,4-difluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943918
1-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole
CID 151428103
alpha7 Agonists 17t
CID 57340882
(3R)-3-[4-[4-(2-fluoroethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 127042192
1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine
CID 29087147
3-methyl-6-(3-{1-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazine
CID 29149585
4-(m-Tolyl)-1-octyl-triazole
CID 60145203
N,N-dimethyl-1-(3-{1-[(4-methylpyridin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethanamine
CID 72871553
1-(3-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)-N,N-dimethylethanamine
CID 72889557
N,N-dimethyl-1-(3-{1-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethanamine
CID 72923116

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (CID 57340861) is (1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is C[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn1)C2.
What is the InChIKey of (1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is PPYDHVDMMAYDDI-MQVJKMGUSA-N. The full InChI is InChI=1S/C19H21F6N4/c1-29(2)15-3-4-16(29)9-14(8-15)28-10-17(26-27-28)11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-7,10,14-16H,3-4,8-9H2,1-2H3/q+1/t14?,15-,16+.
What are the key properties of (1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
(1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 419.39 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 57340861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).