3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one

C20H19F3N2OS — CID 130455005

IUPAC3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one
SMILESCc1ccc(C#CC(=O)N2CCN(c3cc(C(F)(F)F)ccc3C)CC2)s1
InChIInChI=1S/C20H19F3N2OS/c1-14-3-5-16(20(21,22)23)13-18(14)24-9-11-25(12-10-24)19(26)8-7-17-6-4-15(2)27-17/h3-6,13H,9-12H2,1-2H3
InChIKeyLHRJXPJXMUVCHE-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.08
Rot. Bonds1

About 3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one

3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one (PubChem CID 130455005) has the molecular formula C20H19F3N2OS and a molecular weight of 392.45 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one
PubChem CID130455005
Molecular FormulaC20H19F3N2OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one
SMILESCc1ccc(C#CC(=O)N2CCN(c3cc(C(F)(F)F)ccc3C)CC2)s1
InChIInChI=1S/C20H19F3N2OS/c1-14-3-5-16(20(21,22)23)13-18(14)24-9-11-25(12-10-24)19(26)8-7-17-6-4-15(2)27-17/h3-6,13H,9-12H2,1-2H3
InChIKeyLHRJXPJXMUVCHE-UHFFFAOYSA-N
XLogP4.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 156514471
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 130454958
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 130454993
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone
CID 137436710
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130454988
1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 130454920
1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99770504
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 589575
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130471079
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone
CID 137436729

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one (CID 130455005) is 3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one is Cc1ccc(C#CC(=O)N2CCN(c3cc(C(F)(F)F)ccc3C)CC2)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is LHRJXPJXMUVCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2OS/c1-14-3-5-16(20(21,22)23)13-18(14)24-9-11-25(12-10-24)19(26)8-7-17-6-4-15(2)27-17/h3-6,13H,9-12H2,1-2H3.
What are the key properties of 3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one?
3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 392.45 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 130455005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).