1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

C20H22FNO2 — CID 3505624

IUPAC1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2cccc(F)c2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C20H22FNO2/c1-14-5-2-6-15(11-14)19(16-7-3-9-18(21)12-16)22-10-4-8-17(13-22)20(23)24/h2-3,5-7,9,11-12,17,19H,4,8,10,13H2,1H3,(H,23,24)
InChIKeyPNYSLHWTBFIROS-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.02
Rot. Bonds4

About 1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3505624) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3505624
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2cccc(F)c2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C20H22FNO2/c1-14-5-2-6-15(11-14)19(16-7-3-9-18(21)12-16)22-10-4-8-17(13-22)20(23)24/h2-3,5-7,9,11-12,17,19H,4,8,10,13H2,1H3,(H,23,24)
InChIKeyPNYSLHWTBFIROS-UHFFFAOYSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 3505624) is 1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1cccc(C(c2cccc(F)c2)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is PNYSLHWTBFIROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-14-5-2-6-15(11-14)19(16-7-3-9-18(21)12-16)22-10-4-8-17(13-22)20(23)24/h2-3,5-7,9,11-12,17,19H,4,8,10,13H2,1H3,(H,23,24).
What are the key properties of 1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3505624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).