(2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid

C13H14F3N3O3 — CID 122116719

IUPAC(2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H14F3N3O3/c1-7-9(11(21)22)3-2-4-19(7)10(20)8-5-17-12(18-6-8)13(14,15)16/h5-7,9H,2-4H2,1H3,(H,21,22)/t7-,9-/m1/s1
InChIKeyVDDINRLPPLKHFT-VXNVDRBHSA-N
MW317.27 g/mol
LogP1.82
Rot. Bonds2

About (2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122116719) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid
PubChem CID122116719
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name(2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H14F3N3O3/c1-7-9(11(21)22)3-2-4-19(7)10(20)8-5-17-12(18-6-8)13(14,15)16/h5-7,9H,2-4H2,1H3,(H,21,22)/t7-,9-/m1/s1
InChIKeyVDDINRLPPLKHFT-VXNVDRBHSA-N
XLogP1.82
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-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 (2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid (CID 122116719) is (2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of (2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is VDDINRLPPLKHFT-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-7-9(11(21)22)3-2-4-19(7)10(20)8-5-17-12(18-6-8)13(14,15)16/h5-7,9H,2-4H2,1H3,(H,21,22)/t7-,9-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 317.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[2-(trifluoromethyl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122116719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).