2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone

C20H18F6N2O4S — CID 87352969

IUPAC2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone
SMILESC[NH+]1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S.C2HF3O2/c1-22-9-10-23(11-13(22)12-5-3-2-4-6-12)17(25)15-8-7-14(26-15)16(24)18(19,20)21;3-2(4,5)1(6)7/h2-8,13H,9-11H2,1H3;(H,6,7)
InChIKeyVIWZLYSEGHAOIP-UHFFFAOYSA-N
MW496.43 g/mol
LogP1.50
Rot. Bonds3

About 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone

2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone (PubChem CID 87352969) has the molecular formula C20H18F6N2O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone
PubChem CID87352969
Molecular FormulaC20H18F6N2O4S
Molecular Weight496.43 g/mol
Exact Mass496.09
IUPAC Name2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone
SMILESC[NH+]1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S.C2HF3O2/c1-22-9-10-23(11-13(22)12-5-3-2-4-6-12)17(25)15-8-7-14(26-15)16(24)18(19,20)21;3-2(4,5)1(6)7/h2-8,13H,9-11H2,1H3;(H,6,7)
InChIKeyVIWZLYSEGHAOIP-UHFFFAOYSA-N
XLogP1.50
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone (CID 87352969) is 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone is C[NH+]1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone?
The InChIKey is VIWZLYSEGHAOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S.C2HF3O2/c1-22-9-10-23(11-13(22)12-5-3-2-4-6-12)17(25)15-8-7-14(26-15)16(24)18(19,20)21;3-2(4,5)1(6)7/h2-8,13H,9-11H2,1H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone?
2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone has a molecular weight of 496.43 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 87352969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).