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

C22H26F3NO3 — CID 67412107

IUPAC2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
SMILESCC(CC(N)C(=O)O)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C22H26F3NO3/c1-13(10-20(26)21(27)28)14-2-3-16-12-19(7-4-15(16)11-14)29-18-8-5-17(6-9-18)22(23,24)25/h2-4,7,11-13,17-18,20H,5-6,8-10,26H2,1H3,(H,27,28)
InChIKeyUSPMRVWROPXUGJ-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.25
Rot. Bonds6

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

2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid (PubChem CID 67412107) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
PubChem CID67412107
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid
SMILESCC(CC(N)C(=O)O)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C22H26F3NO3/c1-13(10-20(26)21(27)28)14-2-3-16-12-19(7-4-15(16)11-14)29-18-8-5-17(6-9-18)22(23,24)25/h2-4,7,11-13,17-18,20H,5-6,8-10,26H2,1H3,(H,27,28)
InChIKeyUSPMRVWROPXUGJ-UHFFFAOYSA-N
XLogP5.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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 2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The IUPAC name of 2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid (CID 67412107) is 2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid.
What is the SMILES notation for 2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The canonical SMILES for 2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid is CC(CC(N)C(=O)O)c1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
The InChIKey is USPMRVWROPXUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-13(10-20(26)21(27)28)14-2-3-16-12-19(7-4-15(16)11-14)29-18-8-5-17(6-9-18)22(23,24)25/h2-4,7,11-13,17-18,20H,5-6,8-10,26H2,1H3,(H,27,28).
What are the key properties of 2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid?
2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid has a molecular weight of 409.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]pentanoic acid is sourced from PubChem (CID 67412107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).