1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid

C26H32F3NO3 — CID 73052781

IUPAC1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
SMILESCC1CCC(Oc2ccc3cc(C(C)N4CCC(C(=O)O)CC4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C26H32F3NO3/c1-16-3-7-21(8-4-16)33-23-10-6-20-15-19(5-9-22(20)24(23)26(27,28)29)17(2)30-13-11-18(12-14-30)25(31)32/h5-6,9-10,15-18,21H,3-4,7-8,11-14H2,1-2H3,(H,31,32)
InChIKeyMYNBMIUAGXOLQO-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.67
Rot. Bonds5

About 1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid

1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid (PubChem CID 73052781) has the molecular formula C26H32F3NO3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
PubChem CID73052781
Molecular FormulaC26H32F3NO3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
SMILESCC1CCC(Oc2ccc3cc(C(C)N4CCC(C(=O)O)CC4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C26H32F3NO3/c1-16-3-7-21(8-4-16)33-23-10-6-20-15-19(5-9-22(20)24(23)26(27,28)29)17(2)30-13-11-18(12-14-30)25(31)32/h5-6,9-10,15-18,21H,3-4,7-8,11-14H2,1-2H3,(H,31,32)
InChIKeyMYNBMIUAGXOLQO-UHFFFAOYSA-N
XLogP6.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid (CID 73052781) is 1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid is CC1CCC(Oc2ccc3cc(C(C)N4CCC(C(=O)O)CC4)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid?
The InChIKey is MYNBMIUAGXOLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO3/c1-16-3-7-21(8-4-16)33-23-10-6-20-15-19(5-9-22(20)24(23)26(27,28)29)17(2)30-13-11-18(12-14-30)25(31)32/h5-6,9-10,15-18,21H,3-4,7-8,11-14H2,1-2H3,(H,31,32).
What are the key properties of 1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid?
1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 73052781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).