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

C18H19F2N3O2 — CID 56864904

IUPAC3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCc1ccnc(N2CCCC(Cc3ccc(F)cc3F)(C(=O)O)C2)n1
InChIInChI=1S/C18H19F2N3O2/c1-12-5-7-21-17(22-12)23-8-2-6-18(11-23,16(24)25)10-13-3-4-14(19)9-15(13)20/h3-5,7,9H,2,6,8,10-11H2,1H3,(H,24,25)
InChIKeyDMDVDUBWSWLKHI-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.98
Rot. Bonds4

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

3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid (PubChem CID 56864904) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
PubChem CID56864904
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCc1ccnc(N2CCCC(Cc3ccc(F)cc3F)(C(=O)O)C2)n1
InChIInChI=1S/C18H19F2N3O2/c1-12-5-7-21-17(22-12)23-8-2-6-18(11-23,16(24)25)10-13-3-4-14(19)9-15(13)20/h3-5,7,9H,2,6,8,10-11H2,1H3,(H,24,25)
InChIKeyDMDVDUBWSWLKHI-UHFFFAOYSA-N
XLogP2.98
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.98
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-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid (CID 56864904) is 3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid is Cc1ccnc(N2CCCC(Cc3ccc(F)cc3F)(C(=O)O)C2)n1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is DMDVDUBWSWLKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c1-12-5-7-21-17(22-12)23-8-2-6-18(11-23,16(24)25)10-13-3-4-14(19)9-15(13)20/h3-5,7,9H,2,6,8,10-11H2,1H3,(H,24,25).
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid?
3-[(2,4-difluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 2.98, 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-(4-methylpyrimidin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56864904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).