6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid

C30H31F3N2O4 — CID 18533774

IUPAC6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1C2CCN(C(C(=O)O)C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31F3N2O4/c1-38-25-13-12-23(39-30(31,32)33)16-22(25)18-34-27-21-14-15-35(24(17-21)29(36)37)28(27)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,24,26-28,34H,14-15,17-18H2,1H3,(H,36,37)
InChIKeyBLRYHQUZINKWPE-UHFFFAOYSA-N
MW540.58 g/mol
LogP5.43
Rot. Bonds9

About 6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid

6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 18533774) has the molecular formula C30H31F3N2O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is 6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID18533774
Molecular FormulaC30H31F3N2O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Name6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1C2CCN(C(C(=O)O)C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31F3N2O4/c1-38-25-13-12-23(39-30(31,32)33)16-22(25)18-34-27-21-14-15-35(24(17-21)29(36)37)28(27)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,24,26-28,34H,14-15,17-18H2,1H3,(H,36,37)
InChIKeyBLRYHQUZINKWPE-UHFFFAOYSA-N
XLogP5.43
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 18533774) is 6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid is COc1ccc(OC(F)(F)F)cc1CNC1C2CCN(C(C(=O)O)C2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BLRYHQUZINKWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O4/c1-38-25-13-12-23(39-30(31,32)33)16-22(25)18-34-27-21-14-15-35(24(17-21)29(36)37)28(27)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,24,26-28,34H,14-15,17-18H2,1H3,(H,36,37).
What are the key properties of 6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 540.58 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzhydryl-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 18533774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).