1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine

C21H23F3N4O2S2 — CID 2810460

IUPAC1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine
SMILESCn1nc(-c2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)s2)cc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O2S2/c1-26-19(21(22,23)24)15-17(25-26)18-7-8-20(31-18)32(29,30)28-13-11-27(12-14-28)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
InChIKeyYFLXYKYBOQSFBV-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.72
Rot. Bonds6

About 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine

1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine (PubChem CID 2810460) has the molecular formula C21H23F3N4O2S2 and a molecular weight of 484.57 g/mol. Its IUPAC name is 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine.

Molecular Properties

Compound Name1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine
PubChem CID2810460
Molecular FormulaC21H23F3N4O2S2
Molecular Weight484.57 g/mol
Exact Mass484.12
IUPAC Name1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine
SMILESCn1nc(-c2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)s2)cc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O2S2/c1-26-19(21(22,23)24)15-17(25-26)18-7-8-20(31-18)32(29,30)28-13-11-27(12-14-28)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
InChIKeyYFLXYKYBOQSFBV-UHFFFAOYSA-N
XLogP3.72
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine?
The IUPAC name of 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine (CID 2810460) is 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine.
What is the SMILES notation for 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine?
The canonical SMILES for 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine is Cn1nc(-c2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)s2)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine?
The InChIKey is YFLXYKYBOQSFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S2/c1-26-19(21(22,23)24)15-17(25-26)18-7-8-20(31-18)32(29,30)28-13-11-27(12-14-28)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3.
What are the key properties of 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine?
1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine has a molecular weight of 484.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-4-(2-phenylethyl)piperazine is sourced from PubChem (CID 2810460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).