(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid

C27H30ClF4N3O2 — CID 90654442

About (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid

(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 90654442) has the molecular formula C27H30ClF4N3O2 and a molecular weight of 540.00 g/mol. Its IUPAC name is (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid
• PubChem CID: 90654442
• Molecular Formula: C27H30ClF4N3O2
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.20
• IUPAC Name: (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29ClFN3.C2HF3O2/c1-25(2,3)16-30-13-12-21(22(15-30)17-6-10-20(27)11-7-17)24-14-23(28-29-24)18-4-8-19(26)9-5-18;3-2(4,5)1(6)7/h4-11,14,21-22H,12-13,15-16H2,1-3H3,(H,28,29);(H,6,7)/t21-,22+;/m1./s1
• InChIKey: GFXYXECJCIISOL-NSLUPJTDSA-N
• XLogP: 7.12
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid (CID 90654442) is (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid is CC(C)(C)CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?

The InChIKey is GFXYXECJCIISOL-NSLUPJTDSA-N. The full InChI is InChI=1S/C25H29ClFN3.C2HF3O2/c1-25(2,3)16-30-13-12-21(22(15-30)17-6-10-20(27)11-7-17)24-14-23(28-29-24)18-4-8-19(26)9-5-18;3-2(4,5)1(6)7/h4-11,14,21-22H,12-13,15-16H2,1-3H3,(H,28,29);(H,6,7)/t21-,22+;/m1./s1.

What are the key properties of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?

(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 540.00 g/mol, XLogP of 7.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90654442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).