9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C27H30F5NO3 — CID 90025431

IUPAC9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1CC2CCCC(C1)N2Cc1ccc2c(C(F)(F)F)c(OC3CCC(F)(F)CC3)ccc2c1
InChIInChI=1S/C27H30F5NO3/c28-26(29)10-8-21(9-11-26)36-23-7-5-17-12-16(4-6-22(17)24(23)27(30,31)32)15-33-19-2-1-3-20(33)14-18(13-19)25(34)35/h4-7,12,18-21H,1-3,8-11,13-15H2,(H,34,35)
InChIKeyPIYSDPWBFOQSIG-UHFFFAOYSA-N
MW511.53 g/mol
LogP7.03
Rot. Bonds5

About 9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 90025431) has the molecular formula C27H30F5NO3 and a molecular weight of 511.53 g/mol. Its IUPAC name is 9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID90025431
Molecular FormulaC27H30F5NO3
Molecular Weight511.53 g/mol
Exact Mass511.21
IUPAC Name9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1CC2CCCC(C1)N2Cc1ccc2c(C(F)(F)F)c(OC3CCC(F)(F)CC3)ccc2c1
InChIInChI=1S/C27H30F5NO3/c28-26(29)10-8-21(9-11-26)36-23-7-5-17-12-16(4-6-22(17)24(23)27(30,31)32)15-33-19-2-1-3-20(33)14-18(13-19)25(34)35/h4-7,12,18-21H,1-3,8-11,13-15H2,(H,34,35)
InChIKeyPIYSDPWBFOQSIG-UHFFFAOYSA-N
XLogP7.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 90025431) is 9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is O=C(O)C1CC2CCCC(C1)N2Cc1ccc2c(C(F)(F)F)c(OC3CCC(F)(F)CC3)ccc2c1.
What is the InChIKey of 9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is PIYSDPWBFOQSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5NO3/c28-26(29)10-8-21(9-11-26)36-23-7-5-17-12-16(4-6-22(17)24(23)27(30,31)32)15-33-19-2-1-3-20(33)14-18(13-19)25(34)35/h4-7,12,18-21H,1-3,8-11,13-15H2,(H,34,35).
What are the key properties of 9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 511.53 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 90025431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).