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

C21H22F3NO3 — CID 3970675

IUPAC1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(C(c2ccccc2C(F)(F)F)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C21H22F3NO3/c1-28-16-6-4-5-15(13-16)19(25-11-9-14(10-12-25)20(26)27)17-7-2-3-8-18(17)21(22,23)24/h2-8,13-14,19H,9-12H2,1H3,(H,26,27)
InChIKeyRVZLMPMBRMOXJY-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.60
Rot. Bonds5

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

1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3970675) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3970675
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(C(c2ccccc2C(F)(F)F)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C21H22F3NO3/c1-28-16-6-4-5-15(13-16)19(25-11-9-14(10-12-25)20(26)27)17-7-2-3-8-18(17)21(22,23)24/h2-8,13-14,19H,9-12H2,1H3,(H,26,27)
InChIKeyRVZLMPMBRMOXJY-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-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3676812
1-[(3-fluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 5238168
1-[(3-methoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3889238
1-[(5-chloro-2-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4602863
1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5030410
1-[(2,4-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4015353
1-[(2,3-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3679806
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4284803
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3638795

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3970675) is 1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is COc1cccc(C(c2ccccc2C(F)(F)F)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is RVZLMPMBRMOXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-28-16-6-4-5-15(13-16)19(25-11-9-14(10-12-25)20(26)27)17-7-2-3-8-18(17)21(22,23)24/h2-8,13-14,19H,9-12H2,1H3,(H,26,27).
What are the key properties of 1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-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)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3970675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).