[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C32H35F3N4O — CID 19478060

IUPAC[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H35F3N4O/c33-32(34,35)26-6-4-5-22(16-26)20-37-9-11-38(12-10-37)30(40)28-21-39(27-7-2-1-3-8-27)36-29(28)31-17-23-13-24(18-31)15-25(14-23)19-31/h1-8,16,21,23-25H,9-15,17-20H2
InChIKeyQBZBLJOZPSTUPN-UHFFFAOYSA-N
MW548.65 g/mol
LogP6.32
Rot. Bonds5

About [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19478060) has the molecular formula C32H35F3N4O and a molecular weight of 548.65 g/mol. Its IUPAC name is [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID19478060
Molecular FormulaC32H35F3N4O
Molecular Weight548.65 g/mol
Exact Mass548.28
IUPAC Name[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H35F3N4O/c33-32(34,35)26-6-4-5-22(16-26)20-37-9-11-38(12-10-37)30(40)28-21-39(27-7-2-1-3-8-27)36-29(28)31-17-23-13-24(18-31)15-25(14-23)19-31/h1-8,16,21,23-25H,9-15,17-20H2
InChIKeyQBZBLJOZPSTUPN-UHFFFAOYSA-N
XLogP6.32
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19478060) is [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is QBZBLJOZPSTUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O/c33-32(34,35)26-6-4-5-22(16-26)20-37-9-11-38(12-10-37)30(40)28-21-39(27-7-2-1-3-8-27)36-29(28)31-17-23-13-24(18-31)15-25(14-23)19-31/h1-8,16,21,23-25H,9-15,17-20H2.
What are the key properties of [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 548.65 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19478060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).