4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid

C30H29F4N3O2 — CID 71237709

IUPAC4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28FN3.C2HF3O2/c29-25-13-11-23(12-14-25)26-21-27(31-30-26)28(24-9-5-2-6-10-24)16-19-32(20-17-28)18-15-22-7-3-1-4-8-22;3-2(4,5)1(6)7/h1-14,21H,15-20H2,(H,30,31);(H,6,7)
InChIKeyGTVHCHGBEJYPGY-UHFFFAOYSA-N
MW539.57 g/mol
LogP6.47
Rot. Bonds6

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

4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 71237709) has the molecular formula C30H29F4N3O2 and a molecular weight of 539.57 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID71237709
Molecular FormulaC30H29F4N3O2
Molecular Weight539.57 g/mol
Exact Mass539.22
IUPAC Name4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28FN3.C2HF3O2/c29-25-13-11-23(12-14-25)26-21-27(31-30-26)28(24-9-5-2-6-10-24)16-19-32(20-17-28)18-15-22-7-3-1-4-8-22;3-2(4,5)1(6)7/h1-14,21H,15-20H2,(H,30,31);(H,6,7)
InChIKeyGTVHCHGBEJYPGY-UHFFFAOYSA-N
XLogP6.47
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(4-Fluorophenyl)-2-methylpyrazol-3-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 71238141
4-[5-(4-Fluorophenyl)-1-methylpyrazol-3-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 71238209
(3R*,4R*)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-(4-fluorophenyl)piperidine trifluoroacetate salt
CID 71238213
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 86276235
(3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid
CID 90654435
CID 90654436
CID 90654436
CID 90654456
CID 90654456
(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid
CID 90654459
(3S,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 90654437
(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid
CID 90654441
(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
4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
CID 90654444

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid (CID 71237709) is 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid is Fc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is GTVHCHGBEJYPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3.C2HF3O2/c29-25-13-11-23(12-14-25)26-21-27(31-30-26)28(24-9-5-2-6-10-24)16-19-32(20-17-28)18-15-22-7-3-1-4-8-22;3-2(4,5)1(6)7/h1-14,21H,15-20H2,(H,30,31);(H,6,7).
What are the key properties of 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 539.57 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71237709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).