1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

C20H22FNO2 — CID 3569656

IUPAC1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2ccc(F)cc2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C20H22FNO2/c1-14-4-2-5-16(12-14)19(15-7-9-18(21)10-8-15)22-11-3-6-17(13-22)20(23)24/h2,4-5,7-10,12,17,19H,3,6,11,13H2,1H3,(H,23,24)
InChIKeyIBBCGRXFKIEBIW-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.02
Rot. Bonds4

About 1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3569656) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3569656
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2ccc(F)cc2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C20H22FNO2/c1-14-4-2-5-16(12-14)19(15-7-9-18(21)10-8-15)22-11-3-6-17(13-22)20(23)24/h2,4-5,7-10,12,17,19H,3,6,11,13H2,1H3,(H,23,24)
InChIKeyIBBCGRXFKIEBIW-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-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 3569656) is 1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1cccc(C(c2ccc(F)cc2)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is IBBCGRXFKIEBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-14-4-2-5-16(12-14)19(15-7-9-18(21)10-8-15)22-11-3-6-17(13-22)20(23)24/h2,4-5,7-10,12,17,19H,3,6,11,13H2,1H3,(H,23,24).
What are the key properties of 1-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(4-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-[(4-fluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3569656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).