4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid

C27H31F6NO3 — CID 73051201

IUPAC4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C27H31F6NO3/c1-34(20-8-3-17(4-9-20)25(35)36)15-16-2-12-22-18(14-16)5-13-23(24(22)27(31,32)33)37-21-10-6-19(7-11-21)26(28,29)30/h2,5,12-14,17,19-21H,3-4,6-11,15H2,1H3,(H,35,36)
InChIKeyANYKIMIBDVAVOL-UHFFFAOYSA-N
MW531.54 g/mol
LogP7.43
Rot. Bonds6

About 4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid

4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 73051201) has the molecular formula C27H31F6NO3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid
PubChem CID73051201
Molecular FormulaC27H31F6NO3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C27H31F6NO3/c1-34(20-8-3-17(4-9-20)25(35)36)15-16-2-12-22-18(14-16)5-13-23(24(22)27(31,32)33)37-21-10-6-19(7-11-21)26(28,29)30/h2,5,12-14,17,19-21H,3-4,6-11,15H2,1H3,(H,35,36)
InChIKeyANYKIMIBDVAVOL-UHFFFAOYSA-N
XLogP7.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid (CID 73051201) is 4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid is CN(Cc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ANYKIMIBDVAVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO3/c1-34(20-8-3-17(4-9-20)25(35)36)15-16-2-12-22-18(14-16)5-13-23(24(22)27(31,32)33)37-21-10-6-19(7-11-21)26(28,29)30/h2,5,12-14,17,19-21H,3-4,6-11,15H2,1H3,(H,35,36).
What are the key properties of 4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid?
4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 531.54 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 73051201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).