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

C26H30F3NO5 — CID 90026034

IUPAC1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid
SMILESCC1CCC(Oc2ccc3c(C(=O)O)c(CN4CCC(C(=O)O)CC4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C26H30F3NO5/c1-15-2-5-18(6-3-15)35-21-9-8-19-20(23(21)26(27,28)29)7-4-17(22(19)25(33)34)14-30-12-10-16(11-13-30)24(31)32/h4,7-9,15-16,18H,2-3,5-6,10-14H2,1H3,(H,31,32)(H,33,34)
InChIKeyYESJUDYQPVQTMZ-UHFFFAOYSA-N
MW493.52 g/mol
LogP5.81
Rot. Bonds6

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

1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 90026034) has the molecular formula C26H30F3NO5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid
PubChem CID90026034
Molecular FormulaC26H30F3NO5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Name1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid
SMILESCC1CCC(Oc2ccc3c(C(=O)O)c(CN4CCC(C(=O)O)CC4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C26H30F3NO5/c1-15-2-5-18(6-3-15)35-21-9-8-19-20(23(21)26(27,28)29)7-4-17(22(19)25(33)34)14-30-12-10-16(11-13-30)24(31)32/h4,7-9,15-16,18H,2-3,5-6,10-14H2,1H3,(H,31,32)(H,33,34)
InChIKeyYESJUDYQPVQTMZ-UHFFFAOYSA-N
XLogP5.81
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
CID 73052781
ethyl cyclohexanecarboxylate;ethyl 1-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-1-carbaldehyde
CID 161348098
5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid
CID 157314040
4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 118255510
8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027359
1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]ethanone
CID 118243912
2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid
CID 134526851
ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde
CID 158421051
methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate
CID 159414931
2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292236
2-[(3R)-1-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidin-3-yl]acetic acid
CID 90027830
2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid
CID 152906420

Frequently Asked Questions

What is the IUPAC name of 1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid (CID 90026034) is 1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid is CC1CCC(Oc2ccc3c(C(=O)O)c(CN4CCC(C(=O)O)CC4)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is YESJUDYQPVQTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO5/c1-15-2-5-18(6-3-15)35-21-9-8-19-20(23(21)26(27,28)29)7-4-17(22(19)25(33)34)14-30-12-10-16(11-13-30)24(31)32/h4,7-9,15-16,18H,2-3,5-6,10-14H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid?
1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 493.52 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90026034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).