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

C18H17F3N2O3S — CID 44589698

IUPAC2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C18H17F3N2O3S/c1-26-13-4-2-3-12(11-13)22-7-9-23(10-8-22)17(25)15-6-5-14(27-15)16(24)18(19,20)21/h2-6,11H,7-10H2,1H3
InChIKeyXTLNRTXUFUFOCB-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.46
Rot. Bonds4

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

2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 44589698) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID44589698
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C18H17F3N2O3S/c1-26-13-4-2-3-12(11-13)22-7-9-23(10-8-22)17(25)15-6-5-14(27-15)16(24)18(19,20)21/h2-6,11H,7-10H2,1H3
InChIKeyXTLNRTXUFUFOCB-UHFFFAOYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone (CID 44589698) is 2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone is COc1cccc(N2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is XTLNRTXUFUFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-26-13-4-2-3-12(11-13)22-7-9-23(10-8-22)17(25)15-6-5-14(27-15)16(24)18(19,20)21/h2-6,11H,7-10H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 398.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 44589698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).