3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid

C11H12F3N3O2 — CID 135382224

IUPAC3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc(F)cn2)CC1(F)F
InChIInChI=1S/C11H12F3N3O2/c1-10(8(18)19)2-3-17(6-11(10,13)14)9-15-4-7(12)5-16-9/h4-5H,2-3,6H2,1H3,(H,18,19)
InChIKeyBTJACLDFKIPJEH-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.55
Rot. Bonds2

About 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid

3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 135382224) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
PubChem CID135382224
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc(F)cn2)CC1(F)F
InChIInChI=1S/C11H12F3N3O2/c1-10(8(18)19)2-3-17(6-11(10,13)14)9-15-4-7(12)5-16-9/h4-5H,2-3,6H2,1H3,(H,18,19)
InChIKeyBTJACLDFKIPJEH-UHFFFAOYSA-N
XLogP1.55
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid (CID 135382224) is 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2ncc(F)cn2)CC1(F)F.
What is the InChIKey of 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is BTJACLDFKIPJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-10(8(18)19)2-3-17(6-11(10,13)14)9-15-4-7(12)5-16-9/h4-5H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135382224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).