(1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

C22H28F3N5O — CID 24790135

IUPAC(1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)nn1C
InChIInChI=1S/C22H28F3N5O/c1-16-13-20(26-27(16)2)21(31)30-8-4-7-19(15-30)29-11-9-28(10-12-29)18-6-3-5-17(14-18)22(23,24)25/h3,5-6,13-14,19H,4,7-12,15H2,1-2H3
InChIKeyGPMKZWQMJRPEME-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.17
Rot. Bonds3

About (1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

(1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24790135) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24790135
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name(1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)nn1C
InChIInChI=1S/C22H28F3N5O/c1-16-13-20(26-27(16)2)21(31)30-8-4-7-19(15-30)29-11-9-28(10-12-29)18-6-3-5-17(14-18)22(23,24)25/h3,5-6,13-14,19H,4,7-12,15H2,1-2H3
InChIKeyGPMKZWQMJRPEME-UHFFFAOYSA-N
XLogP3.17
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 24790135) is (1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)nn1C.
What is the InChIKey of (1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is GPMKZWQMJRPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-16-13-20(26-27(16)2)21(31)30-8-4-7-19(15-30)29-11-9-28(10-12-29)18-6-3-5-17(14-18)22(23,24)25/h3,5-6,13-14,19H,4,7-12,15H2,1-2H3.
What are the key properties of (1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
(1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 435.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24790135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).