3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid

C19H21F2N3O2 — CID 56879854

IUPAC3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCc1ncnc(N2CCCC(Cc3ccc(F)cc3F)(C(=O)O)C2)c1C
InChIInChI=1S/C19H21F2N3O2/c1-12-13(2)22-11-23-17(12)24-7-3-6-19(10-24,18(25)26)9-14-4-5-15(20)8-16(14)21/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,25,26)
InChIKeyBFJBTDKPYUROJU-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.29
Rot. Bonds4

About 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid

3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 56879854) has the molecular formula C19H21F2N3O2 and a molecular weight of 361.39 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID56879854
Molecular FormulaC19H21F2N3O2
Molecular Weight361.39 g/mol
Exact Mass361.16
IUPAC Name3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCc1ncnc(N2CCCC(Cc3ccc(F)cc3F)(C(=O)O)C2)c1C
InChIInChI=1S/C19H21F2N3O2/c1-12-13(2)22-11-23-17(12)24-7-3-6-19(10-24,18(25)26)9-14-4-5-15(20)8-16(14)21/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,25,26)
InChIKeyBFJBTDKPYUROJU-UHFFFAOYSA-N
XLogP3.29
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid (CID 56879854) is 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid is Cc1ncnc(N2CCCC(Cc3ccc(F)cc3F)(C(=O)O)C2)c1C.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is BFJBTDKPYUROJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O2/c1-12-13(2)22-11-23-17(12)24-7-3-6-19(10-24,18(25)26)9-14-4-5-15(20)8-16(14)21/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,25,26).
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56879854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).