2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone

C19H19F3N2O2S — CID 69184024

IUPAC2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2C)cc1
InChIInChI=1S/C19H19F3N2O2S/c1-12-3-5-14(6-4-12)24-10-9-23(11-13(24)2)18(26)16-8-7-15(27-16)17(25)19(20,21)22/h3-8,13H,9-11H2,1-2H3
InChIKeyYBMKRYAUDQVZJH-UHFFFAOYSA-N
MW396.43 g/mol
LogP4.15
Rot. Bonds3

About 2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone

2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 69184024) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID69184024
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2C)cc1
InChIInChI=1S/C19H19F3N2O2S/c1-12-3-5-14(6-4-12)24-10-9-23(11-13(24)2)18(26)16-8-7-15(27-16)17(25)19(20,21)22/h3-8,13H,9-11H2,1-2H3
InChIKeyYBMKRYAUDQVZJH-UHFFFAOYSA-N
XLogP4.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone (CID 69184024) is 2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone is Cc1ccc(N2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2C)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is YBMKRYAUDQVZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-12-3-5-14(6-4-12)24-10-9-23(11-13(24)2)18(26)16-8-7-15(27-16)17(25)19(20,21)22/h3-8,13H,9-11H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 396.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 69184024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).