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

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

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Related Compounds

1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid
CID 90026273
(1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 118235922
2-[(3S)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 73051049
9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 73052950
(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 72725208
(3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
CID 90025468
2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
CID 90028254
methyl 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235914
4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid
CID 118340417
[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanol
CID 90028445
2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
CID 73051352
methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate
CID 123182884

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).