1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

C20H21F2NO2 — CID 3922901

IUPAC1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2ccc(F)cc2F)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C20H21F2NO2/c1-13-4-2-5-14(10-13)19(17-8-7-16(21)11-18(17)22)23-9-3-6-15(12-23)20(24)25/h2,4-5,7-8,10-11,15,19H,3,6,9,12H2,1H3,(H,24,25)
InChIKeyQXWLVIXDLKJCCQ-UHFFFAOYSA-N
MW345.39 g/mol
LogP4.16
Rot. Bonds4

About 1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3922901) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3922901
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Name1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2ccc(F)cc2F)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C20H21F2NO2/c1-13-4-2-5-14(10-13)19(17-8-7-16(21)11-18(17)22)23-9-3-6-15(12-23)20(24)25/h2,4-5,7-8,10-11,15,19H,3,6,9,12H2,1H3,(H,24,25)
InChIKeyQXWLVIXDLKJCCQ-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 3922901) is 1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1cccc(C(c2ccc(F)cc2F)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is QXWLVIXDLKJCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2/c1-13-4-2-5-14(10-13)19(17-8-7-16(21)11-18(17)22)23-9-3-6-15(12-23)20(24)25/h2,4-5,7-8,10-11,15,19H,3,6,9,12H2,1H3,(H,24,25).
What are the key properties of 1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 345.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3922901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).