2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid

C26H32F3NO3 — CID 134526851

IUPAC2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid
SMILESCC1CCC(Oc2ccc3cc(C(C(=O)O)N4CCC(C)CC4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C26H32F3NO3/c1-16-3-7-20(8-4-16)33-22-10-6-18-15-19(5-9-21(18)23(22)26(27,28)29)24(25(31)32)30-13-11-17(2)12-14-30/h5-6,9-10,15-17,20,24H,3-4,7-8,11-14H2,1-2H3,(H,31,32)
InChIKeyQZGMJMIXHBRWJR-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.67
Rot. Bonds5

About 2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid

2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid (PubChem CID 134526851) has the molecular formula C26H32F3NO3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid
PubChem CID134526851
Molecular FormulaC26H32F3NO3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid
SMILESCC1CCC(Oc2ccc3cc(C(C(=O)O)N4CCC(C)CC4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C26H32F3NO3/c1-16-3-7-20(8-4-16)33-22-10-6-18-15-19(5-9-21(18)23(22)26(27,28)29)24(25(31)32)30-13-11-17(2)12-14-30/h5-6,9-10,15-17,20,24H,3-4,7-8,11-14H2,1-2H3,(H,31,32)
InChIKeyQZGMJMIXHBRWJR-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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Related Compounds

1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
CID 73052781
1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propan-1-ol
CID 90032710
9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane
CID 126489058
3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 90026730
[3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone
CID 147090783
2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
CID 123688604
4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 118255510
9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025905
1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]ethanone
CID 118243912
cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid
CID 73293064
2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
CID 147388689
9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051420

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid?
The IUPAC name of 2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid (CID 134526851) is 2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid?
The canonical SMILES for 2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid is CC1CCC(Oc2ccc3cc(C(C(=O)O)N4CCC(C)CC4)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid?
The InChIKey is QZGMJMIXHBRWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO3/c1-16-3-7-20(8-4-16)33-22-10-6-18-15-19(5-9-21(18)23(22)26(27,28)29)24(25(31)32)30-13-11-17(2)12-14-30/h5-6,9-10,15-17,20,24H,3-4,7-8,11-14H2,1-2H3,(H,31,32).
What are the key properties of 2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid?
2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic 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 2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 134526851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).