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

C31H31F4N3O2 — CID 71238141

IUPAC4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccc(F)cc2)cc1C1(c2ccccc2)CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30FN3.C2HF3O2/c1-32-28(22-27(31-32)24-12-14-26(30)15-13-24)29(25-10-6-3-7-11-25)17-20-33(21-18-29)19-16-23-8-4-2-5-9-23;3-2(4,5)1(6)7/h2-15,22H,16-21H2,1H3;(H,6,7)
InChIKeyJIENDHVEWFPTOW-UHFFFAOYSA-N
MW553.60 g/mol
LogP6.48
Rot. Bonds6

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

4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 71238141) has the molecular formula C31H31F4N3O2 and a molecular weight of 553.60 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID71238141
Molecular FormulaC31H31F4N3O2
Molecular Weight553.60 g/mol
Exact Mass553.24
IUPAC Name4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccc(F)cc2)cc1C1(c2ccccc2)CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30FN3.C2HF3O2/c1-32-28(22-27(31-32)24-12-14-26(30)15-13-24)29(25-10-6-3-7-11-25)17-20-33(21-18-29)19-16-23-8-4-2-5-9-23;3-2(4,5)1(6)7/h2-15,22H,16-21H2,1H3;(H,6,7)
InChIKeyJIENDHVEWFPTOW-UHFFFAOYSA-N
XLogP6.48
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid (CID 71238141) is 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid is Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccc2)CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is JIENDHVEWFPTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3.C2HF3O2/c1-32-28(22-27(31-32)24-12-14-26(30)15-13-24)29(25-10-6-3-7-11-25)17-20-33(21-18-29)19-16-23-8-4-2-5-9-23;3-2(4,5)1(6)7/h2-15,22H,16-21H2,1H3;(H,6,7).
What are the key properties of 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid?
4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 553.60 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71238141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).