(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 bromide

C24H25BrF6N2O — CID 53344138

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 bromide
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.[Br-]
InChIInChI=1S/C24H25F6N2O.BrH/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;1H/q+1;/p-1/t16-,19+,20-,22+,32+;/m0./s1
InChIKeyAWITZNWQKQKJEQ-MGVFCZIQSA-M
MW551.37 g/mol
LogP3.09
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 bromide

(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 bromide (PubChem CID 53344138) has the molecular formula C24H25BrF6N2O and a molecular weight of 551.37 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 bromide.

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 bromide
PubChem CID53344138
Molecular FormulaC24H25BrF6N2O
Molecular Weight551.37 g/mol
Exact Mass550.11
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 bromide
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.[Br-]
InChIInChI=1S/C24H25F6N2O.BrH/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;1H/q+1;/p-1/t16-,19+,20-,22+,32+;/m0./s1
InChIKeyAWITZNWQKQKJEQ-MGVFCZIQSA-M
XLogP3.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.37
LogP ≤ 53.09
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 bromide?
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 bromide (CID 53344138) 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 bromide.
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 bromide?
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 bromide 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.[Br-].
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 bromide?
The InChIKey is AWITZNWQKQKJEQ-MGVFCZIQSA-M. The full InChI is InChI=1S/C24H25F6N2O.BrH/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;1H/q+1;/p-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 bromide?
(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 bromide has a molecular weight of 551.37 g/mol, XLogP of 3.09, 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 bromide is sourced from PubChem (CID 53344138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).