5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid

C22H26F3NO3 — CID 67412109

IUPAC5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
SMILESNCC(CCC(=O)O)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C22H26F3NO3/c23-22(24,25)18-5-8-19(9-6-18)29-20-7-3-14-11-15(1-2-16(14)12-20)17(13-26)4-10-21(27)28/h1-3,7,11-12,17-19H,4-6,8-10,13,26H2,(H,27,28)
InChIKeyVXIUQXCCPFOCRT-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.25
Rot. Bonds7

About 5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid

5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid (PubChem CID 67412109) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
PubChem CID67412109
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
SMILESNCC(CCC(=O)O)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C22H26F3NO3/c23-22(24,25)18-5-8-19(9-6-18)29-20-7-3-14-11-15(1-2-16(14)12-20)17(13-26)4-10-21(27)28/h1-3,7,11-12,17-19H,4-6,8-10,13,26H2,(H,27,28)
InChIKeyVXIUQXCCPFOCRT-UHFFFAOYSA-N
XLogP5.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The IUPAC name of 5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid (CID 67412109) is 5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The canonical SMILES for 5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid is NCC(CCC(=O)O)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The InChIKey is VXIUQXCCPFOCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c23-22(24,25)18-5-8-19(9-6-18)29-20-7-3-14-11-15(1-2-16(14)12-20)17(13-26)4-10-21(27)28/h1-3,7,11-12,17-19H,4-6,8-10,13,26H2,(H,27,28).
What are the key properties of 5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid has a molecular weight of 409.45 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid is sourced from PubChem (CID 67412109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).