1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

C21H22F3NO3 — CID 3638795

IUPAC1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C21H22F3NO3/c1-28-18-9-3-6-15(12-18)19(25-10-4-7-16(13-25)20(26)27)14-5-2-8-17(11-14)21(22,23)24/h2-3,5-6,8-9,11-12,16,19H,4,7,10,13H2,1H3,(H,26,27)
InChIKeyZJLQEKZKWXINNW-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.60
Rot. Bonds5

About 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 3638795) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID3638795
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C21H22F3NO3/c1-28-18-9-3-6-15(12-18)19(25-10-4-7-16(13-25)20(26)27)14-5-2-8-17(11-14)21(22,23)24/h2-3,5-6,8-9,11-12,16,19H,4,7,10,13H2,1H3,(H,26,27)
InChIKeyZJLQEKZKWXINNW-UHFFFAOYSA-N
XLogP4.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366265
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3914402
1-[(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4640848
1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4288267
1-[(3-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 5036004
1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4279685
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5001366
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3388969

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 3638795) is 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is COc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is ZJLQEKZKWXINNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-28-18-9-3-6-15(12-18)19(25-10-4-7-16(13-25)20(26)27)14-5-2-8-17(11-14)21(22,23)24/h2-3,5-6,8-9,11-12,16,19H,4,7,10,13H2,1H3,(H,26,27).
What are the key properties of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 393.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3638795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).