5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid

C25H25F6NO3 — CID 90025700

IUPAC5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid
SMILESO=C(O)C1CC12CN(Cc1ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c1)C2
InChIInChI=1S/C25H25F6NO3/c26-24(27,28)16-3-5-17(6-4-16)35-20-8-2-15-9-14(1-7-18(15)21(20)25(29,30)31)11-32-12-23(13-32)10-19(23)22(33)34/h1-2,7-9,16-17,19H,3-6,10-13H2,(H,33,34)
InChIKeyDFRLFWOFBPUNMS-UHFFFAOYSA-N
MW501.47 g/mol
LogP6.26
Rot. Bonds5

About 5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid

5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid (PubChem CID 90025700) has the molecular formula C25H25F6NO3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid
PubChem CID90025700
Molecular FormulaC25H25F6NO3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Name5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid
SMILESO=C(O)C1CC12CN(Cc1ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c1)C2
InChIInChI=1S/C25H25F6NO3/c26-24(27,28)16-3-5-17(6-4-16)35-20-8-2-15-9-14(1-7-18(15)21(20)25(29,30)31)11-32-12-23(13-32)10-19(23)22(33)34/h1-2,7-9,16-17,19H,3-6,10-13H2,(H,33,34)
InChIKeyDFRLFWOFBPUNMS-UHFFFAOYSA-N
XLogP6.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The IUPAC name of 5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid (CID 90025700) is 5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid.
What is the SMILES notation for 5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The canonical SMILES for 5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid is O=C(O)C1CC12CN(Cc1ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c1)C2.
What is the InChIKey of 5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The InChIKey is DFRLFWOFBPUNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6NO3/c26-24(27,28)16-3-5-17(6-4-16)35-20-8-2-15-9-14(1-7-18(15)21(20)25(29,30)31)11-32-12-23(13-32)10-19(23)22(33)34/h1-2,7-9,16-17,19H,3-6,10-13H2,(H,33,34).
What are the key properties of 5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid has a molecular weight of 501.47 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid is sourced from PubChem (CID 90025700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).