1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C23H34F3NO2 — CID 155199266

IUPAC1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCCCC(CCC(C)CC)c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H34F3NO2/c1-4-6-17(8-7-16(3)5-2)20-10-9-19(23(24,25)26)15-21(20)27-13-11-18(12-14-27)22(28)29/h9-10,15-18H,4-8,11-14H2,1-3H3,(H,28,29)
InChIKeyIXESICCDGPUSBQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.72
Rot. Bonds9

About 1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 155199266) has the molecular formula C23H34F3NO2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID155199266
Molecular FormulaC23H34F3NO2
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Name1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCCCC(CCC(C)CC)c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H34F3NO2/c1-4-6-17(8-7-16(3)5-2)20-10-9-19(23(24,25)26)15-21(20)27-13-11-18(12-14-27)22(28)29/h9-10,15-18H,4-8,11-14H2,1-3H3,(H,28,29)
InChIKeyIXESICCDGPUSBQ-UHFFFAOYSA-N
XLogP6.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 155199266) is 1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CCCC(CCC(C)CC)c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is IXESICCDGPUSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3NO2/c1-4-6-17(8-7-16(3)5-2)20-10-9-19(23(24,25)26)15-21(20)27-13-11-18(12-14-27)22(28)29/h9-10,15-18H,4-8,11-14H2,1-3H3,(H,28,29).
What are the key properties of 1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155199266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).