tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate

C25H27F2N3O2 — CID 67468825

IUPACtert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cc(-c3ccc(F)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C25H27F2N3O2/c1-25(2,3)32-24(31)30-13-12-20(21(15-30)16-4-8-18(26)9-5-16)23-14-22(28-29-23)17-6-10-19(27)11-7-17/h4-11,14,20-21H,12-13,15H2,1-3H3,(H,28,29)/t20-,21+/m1/s1
InChIKeyHIUCRYZAQQNYOJ-RTWAWAEBSA-N
MW439.51 g/mol
LogP5.86
Rot. Bonds3

About tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 67468825) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID67468825
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Nametert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cc(-c3ccc(F)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C25H27F2N3O2/c1-25(2,3)32-24(31)30-13-12-20(21(15-30)16-4-8-18(26)9-5-16)23-14-22(28-29-23)17-6-10-19(27)11-7-17/h4-11,14,20-21H,12-13,15H2,1-3H3,(H,28,29)/t20-,21+/m1/s1
InChIKeyHIUCRYZAQQNYOJ-RTWAWAEBSA-N
XLogP5.86
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 67468825) is tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2cc(-c3ccc(F)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HIUCRYZAQQNYOJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-25(2,3)32-24(31)30-13-12-20(21(15-30)16-4-8-18(26)9-5-16)23-14-22(28-29-23)17-6-10-19(27)11-7-17/h4-11,14,20-21H,12-13,15H2,1-3H3,(H,28,29)/t20-,21+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67468825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).