1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

C27H26F3NO3 — CID 3968285

IUPAC1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C27H26F3NO3/c28-27(29,30)22-10-6-9-21(17-22)25(31-15-13-20(14-16-31)26(32)33)23-11-4-5-12-24(23)34-18-19-7-2-1-3-8-19/h1-12,17,20,25H,13-16,18H2,(H,32,33)
InChIKeyYUYBNRRBCMSDRF-UHFFFAOYSA-N
MW469.50 g/mol
LogP6.17
Rot. Bonds7

About 1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3968285) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is 1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3968285
Molecular FormulaC27H26F3NO3
Molecular Weight469.50 g/mol
Exact Mass469.19
IUPAC Name1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C27H26F3NO3/c28-27(29,30)22-10-6-9-21(17-22)25(31-15-13-20(14-16-31)26(32)33)23-11-4-5-12-24(23)34-18-19-7-2-1-3-8-19/h1-12,17,20,25H,13-16,18H2,(H,32,33)
InChIKeyYUYBNRRBCMSDRF-UHFFFAOYSA-N
XLogP6.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[naphthalen-2-yl-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3964212
1-[(3-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3676812
1-[(2,3-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3679806
1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4034310
1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3873600
1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557
1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4284803
1-[(3-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4006339
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5161251
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3553835
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4611423

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3968285) is 1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccccc2OCc2ccccc2)CC1.
What is the InChIKey of 1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is YUYBNRRBCMSDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO3/c28-27(29,30)22-10-6-9-21(17-22)25(31-15-13-20(14-16-31)26(32)33)23-11-4-5-12-24(23)34-18-19-7-2-1-3-8-19/h1-12,17,20,25H,13-16,18H2,(H,32,33).
What are the key properties of 1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 469.50 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3968285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).