1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid

C23H23F6NO3 — CID 57197450

IUPAC1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F6NO3/c24-22(25,26)17-8-4-15(5-9-17)20(16-6-10-18(11-7-16)23(27,28)29)33-14-13-30-12-2-1-3-19(30)21(31)32/h4-11,19-20H,1-3,12-14H2,(H,31,32)
InChIKeyNYSMSTRKPGOUQN-UHFFFAOYSA-N
MW475.43 g/mol
LogP5.77
Rot. Bonds7

About 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid

1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid (PubChem CID 57197450) has the molecular formula C23H23F6NO3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid
PubChem CID57197450
Molecular FormulaC23H23F6NO3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC Name1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F6NO3/c24-22(25,26)17-8-4-15(5-9-17)20(16-6-10-18(11-7-16)23(27,28)29)33-14-13-30-12-2-1-3-19(30)21(31)32/h4-11,19-20H,1-3,12-14H2,(H,31,32)
InChIKeyNYSMSTRKPGOUQN-UHFFFAOYSA-N
XLogP5.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxylic acid
CID 122038316
cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid
CID 118729872
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
1-[1-[4-(trifluoromethyl)phenyl]pentyl]piperidine-2-carboxylic acid
CID 3680989
1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040384
1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-2-carboxylic acid
CID 43441261
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine-4-carboxylic acid
CID 139851809
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 82224167
1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3933710
1-(3-phenylbutyl)piperidine-2-carboxylic acid
CID 65054037

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid (CID 57197450) is 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid?
The InChIKey is NYSMSTRKPGOUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO3/c24-22(25,26)17-8-4-15(5-9-17)20(16-6-10-18(11-7-16)23(27,28)29)33-14-13-30-12-2-1-3-19(30)21(31)32/h4-11,19-20H,1-3,12-14H2,(H,31,32).
What are the key properties of 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid?
1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid has a molecular weight of 475.43 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 57197450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).