9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C29H33F6NO3 — CID 90025905

IUPAC9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)N1C2CCCC1CC(C(=O)O)C2
InChIInChI=1S/C29H33F6NO3/c1-16(36-21-3-2-4-22(36)15-19(14-21)27(37)38)17-5-11-24-18(13-17)6-12-25(26(24)29(33,34)35)39-23-9-7-20(8-10-23)28(30,31)32/h5-6,11-13,16,19-23H,2-4,7-10,14-15H2,1H3,(H,37,38)
InChIKeyXWOFZADYNASRNI-UHFFFAOYSA-N
MW557.58 g/mol
LogP8.14
Rot. Bonds5

About 9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 90025905) has the molecular formula C29H33F6NO3 and a molecular weight of 557.58 g/mol. Its IUPAC name is 9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID90025905
Molecular FormulaC29H33F6NO3
Molecular Weight557.58 g/mol
Exact Mass557.24
IUPAC Name9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)N1C2CCCC1CC(C(=O)O)C2
InChIInChI=1S/C29H33F6NO3/c1-16(36-21-3-2-4-22(36)15-19(14-21)27(37)38)17-5-11-24-18(13-17)6-12-25(26(24)29(33,34)35)39-23-9-7-20(8-10-23)28(30,31)32/h5-6,11-13,16,19-23H,2-4,7-10,14-15H2,1H3,(H,37,38)
InChIKeyXWOFZADYNASRNI-UHFFFAOYSA-N
XLogP8.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 90025905) is 9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is CC(c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)N1C2CCCC1CC(C(=O)O)C2.
What is the InChIKey of 9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is XWOFZADYNASRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6NO3/c1-16(36-21-3-2-4-22(36)15-19(14-21)27(37)38)17-5-11-24-18(13-17)6-12-25(26(24)29(33,34)35)39-23-9-7-20(8-10-23)28(30,31)32/h5-6,11-13,16,19-23H,2-4,7-10,14-15H2,1H3,(H,37,38).
What are the key properties of 9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 557.58 g/mol, XLogP of 8.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 90025905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).