(1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane

C24H25F6N2O+ — CID 53344139

IUPAC(1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@]12[C@H]3CC[C@@H]1[C@@H](Oc1ccccn1)C[N@+]2(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC3
InChIInChI=1S/C24H25F6N2O/c1-22-16-5-6-19(22)20(33-21-4-2-3-8-31-21)14-32(22,9-7-16)13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30/h2-4,8,10-12,16,19-20H,5-7,9,13-14H2,1H3/q+1/t16-,19+,20-,22+,32+/m0/s1
InChIKeyHTZFBSRNECZGOX-CZKFRJCYSA-N
MW471.47 g/mol
LogP6.09
Rot. Bonds4

About (1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane

(1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane (PubChem CID 53344139) has the molecular formula C24H25F6N2O+ and a molecular weight of 471.47 g/mol. Its IUPAC name is (1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name(1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane
PubChem CID53344139
Molecular FormulaC24H25F6N2O+
Molecular Weight471.47 g/mol
Exact Mass471.19
IUPAC Name(1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@]12[C@H]3CC[C@@H]1[C@@H](Oc1ccccn1)C[N@+]2(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC3
InChIInChI=1S/C24H25F6N2O/c1-22-16-5-6-19(22)20(33-21-4-2-3-8-31-21)14-32(22,9-7-16)13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30/h2-4,8,10-12,16,19-20H,5-7,9,13-14H2,1H3/q+1/t16-,19+,20-,22+,32+/m0/s1
InChIKeyHTZFBSRNECZGOX-CZKFRJCYSA-N
XLogP6.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
The IUPAC name of (1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane (CID 53344139) is (1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for (1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
The canonical SMILES for (1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane is C[C@@]12[C@H]3CC[C@@H]1[C@@H](Oc1ccccn1)C[N@+]2(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC3.
What is the InChIKey of (1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
The InChIKey is HTZFBSRNECZGOX-CZKFRJCYSA-N. The full InChI is InChI=1S/C24H25F6N2O/c1-22-16-5-6-19(22)20(33-21-4-2-3-8-31-21)14-32(22,9-7-16)13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30/h2-4,8,10-12,16,19-20H,5-7,9,13-14H2,1H3/q+1/t16-,19+,20-,22+,32+/m0/s1.
What are the key properties of (1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
(1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane has a molecular weight of 471.47 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7S,10R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 53344139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).