3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid

C28H33F6NO3 — CID 73051051

IUPAC3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(NCc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1
InChIInChI=1S/C28H33F6NO3/c29-27(30,31)20-6-10-22(11-7-20)38-24-13-5-19-15-18(3-12-23(19)26(24)28(32,33)34)16-35-21-8-1-17(2-9-21)4-14-25(36)37/h3,5,12-13,15,17,20-22,35H,1-2,4,6-11,14,16H2,(H,36,37)
InChIKeyJCIIDYXHQZNBRX-UHFFFAOYSA-N
MW545.56 g/mol
LogP7.87
Rot. Bonds8

About 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid

3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid (PubChem CID 73051051) has the molecular formula C28H33F6NO3 and a molecular weight of 545.56 g/mol. Its IUPAC name is 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid
PubChem CID73051051
Molecular FormulaC28H33F6NO3
Molecular Weight545.56 g/mol
Exact Mass545.24
IUPAC Name3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(NCc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1
InChIInChI=1S/C28H33F6NO3/c29-27(30,31)20-6-10-22(11-7-20)38-24-13-5-19-15-18(3-12-23(19)26(24)28(32,33)34)16-35-21-8-1-17(2-9-21)4-14-25(36)37/h3,5,12-13,15,17,20-22,35H,1-2,4,6-11,14,16H2,(H,36,37)
InChIKeyJCIIDYXHQZNBRX-UHFFFAOYSA-N
XLogP7.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid (CID 73051051) is 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid is O=C(O)CCC1CCC(NCc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1.
What is the InChIKey of 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid?
The InChIKey is JCIIDYXHQZNBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6NO3/c29-27(30,31)20-6-10-22(11-7-20)38-24-13-5-19-15-18(3-12-23(19)26(24)28(32,33)34)16-35-21-8-1-17(2-9-21)4-14-25(36)37/h3,5,12-13,15,17,20-22,35H,1-2,4,6-11,14,16H2,(H,36,37).
What are the key properties of 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid?
3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid has a molecular weight of 545.56 g/mol, XLogP of 7.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexyl]propanoic acid is sourced from PubChem (CID 73051051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).