(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C22H23F3N6O — CID 95369349

About (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 95369349) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• PubChem CID: 95369349
• Molecular Formula: C22H23F3N6O
• Molecular Weight: 444.46 g/mol
• Exact Mass: 444.19
• IUPAC Name: (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• SMILES: Cc1cc(C)n(-c2cc(N3CCC[C@H](C(=O)Nc4cccc(C(F)(F)F)c4)C3)ncn2)n1
• InChI: InChI=1S/C22H23F3N6O/c1-14-9-15(2)31(29-14)20-11-19(26-13-27-20)30-8-4-5-16(12-30)21(32)28-18-7-3-6-17(10-18)22(23,24)25/h3,6-7,9-11,13,16H,4-5,8,12H2,1-2H3,(H,28,32)/t16-/m0/s1
• InChIKey: CYXJWFYWINBERI-INIZCTEOSA-N
• XLogP: 4.15
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.46
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 95369349) is (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is Cc1cc(C)n(-c2cc(N3CCC[C@H](C(=O)Nc4cccc(C(F)(F)F)c4)C3)ncn2)n1.

What is the InChIKey of (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?

The InChIKey is CYXJWFYWINBERI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-14-9-15(2)31(29-14)20-11-19(26-13-27-20)30-8-4-5-16(12-30)21(32)28-18-7-3-6-17(10-18)22(23,24)25/h3,6-7,9-11,13,16H,4-5,8,12H2,1-2H3,(H,28,32)/t16-/m0/s1.

What are the key properties of (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?

(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 95369349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).