3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid

C25H32F3NO3 — CID 51002343

IUPAC3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc2c(C(F)(F)F)c(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C25H32F3NO3/c1-24(2,3)17-6-9-19(10-7-17)32-21-12-5-16-15-18(29(4)14-13-22(30)31)8-11-20(16)23(21)25(26,27)28/h5,8,11-12,15,17,19H,6-7,9-10,13-14H2,1-4H3,(H,30,31)
InChIKeyZKJUKLFENALCRH-UHFFFAOYSA-N
MW451.53 g/mol
LogP6.75
Rot. Bonds6

About 3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid

3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid (PubChem CID 51002343) has the molecular formula C25H32F3NO3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid
PubChem CID51002343
Molecular FormulaC25H32F3NO3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc2c(C(F)(F)F)c(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C25H32F3NO3/c1-24(2,3)17-6-9-19(10-7-17)32-21-12-5-16-15-18(29(4)14-13-22(30)31)8-11-20(16)23(21)25(26,27)28/h5,8,11-12,15,17,19H,6-7,9-10,13-14H2,1-4H3,(H,30,31)
InChIKeyZKJUKLFENALCRH-UHFFFAOYSA-N
XLogP6.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid (CID 51002343) is 3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid is CN(CCC(=O)O)c1ccc2c(C(F)(F)F)c(OC3CCC(C(C)(C)C)CC3)ccc2c1.
What is the InChIKey of 3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid?
The InChIKey is ZKJUKLFENALCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO3/c1-24(2,3)17-6-9-19(10-7-17)32-21-12-5-16-15-18(29(4)14-13-22(30)31)8-11-20(16)23(21)25(26,27)28/h5,8,11-12,15,17,19H,6-7,9-10,13-14H2,1-4H3,(H,30,31).
What are the key properties of 3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid?
3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid has a molecular weight of 451.53 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 51002343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).