4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

C27H32F3NO3 — CID 73052160

IUPAC4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(NCc3ccc4cc(OC5CCC(C(F)(F)F)CC5)ccc4c3)(CC1)CC2
InChIInChI=1S/C27H32F3NO3/c28-27(29,30)21-4-7-22(8-5-21)34-23-6-3-19-15-18(1-2-20(19)16-23)17-31-26-12-9-25(10-13-26,11-14-26)24(32)33/h1-3,6,15-16,21-22,31H,4-5,7-14,17H2,(H,32,33)
InChIKeyXUYSTRVLTMNGML-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.61
Rot. Bonds6

About 4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 73052160) has the molecular formula C27H32F3NO3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID73052160
Molecular FormulaC27H32F3NO3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(NCc3ccc4cc(OC5CCC(C(F)(F)F)CC5)ccc4c3)(CC1)CC2
InChIInChI=1S/C27H32F3NO3/c28-27(29,30)21-4-7-22(8-5-21)34-23-6-3-19-15-18(1-2-20(19)16-23)17-31-26-12-9-25(10-13-26,11-14-26)24(32)33/h1-3,6,15-16,21-22,31H,4-5,7-14,17H2,(H,32,33)
InChIKeyXUYSTRVLTMNGML-UHFFFAOYSA-N
XLogP6.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 73052160) is 4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(NCc3ccc4cc(OC5CCC(C(F)(F)F)CC5)ccc4c3)(CC1)CC2.
What is the InChIKey of 4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is XUYSTRVLTMNGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO3/c28-27(29,30)21-4-7-22(8-5-21)34-23-6-3-19-15-18(1-2-20(19)16-23)17-31-26-12-9-25(10-13-26,11-14-26)24(32)33/h1-3,6,15-16,21-22,31H,4-5,7-14,17H2,(H,32,33).
What are the key properties of 4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 73052160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).