2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone

C20H18F6N2O4S — CID 171928264

IUPAC2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCN1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)[C@@H](c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S.C2HF3O2/c1-22-9-10-23(13(11-22)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)/t13-;/m1./s1
InChIKeyHDLXARRSBCOHBA-BTQNPOSSSA-N
MW496.43 g/mol
LogP4.26
Rot. Bonds3

About 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone

2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 171928264) has the molecular formula C20H18F6N2O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID171928264
Molecular FormulaC20H18F6N2O4S
Molecular Weight496.43 g/mol
Exact Mass496.09
IUPAC Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCN1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)[C@@H](c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S.C2HF3O2/c1-22-9-10-23(13(11-22)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)/t13-;/m1./s1
InChIKeyHDLXARRSBCOHBA-BTQNPOSSSA-N
XLogP4.26
TPSA77.92 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 ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-4-methyl-2-phenylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 154887707
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
(2-hydroxyphenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 43824710
(4-fluorophenyl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37332392
(5-ethyl-4-methylthiophen-2-yl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 46483058
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 51314771
(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
CID 46533962
2,2,2-trifluoro-1-[5-(2-methylpiperidine-1-carbonyl)thiophen-2-yl]ethanone
CID 91232807
(4-methoxyphenyl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37332417
(5-methyl-1,3-oxazol-4-yl)-[(2R)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 129381205
(4-methyl-2-phenylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 115578734
(4-methyl-2-phenylpiperazin-1-yl)-pyrazin-2-ylmethanone
CID 51251944

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone (CID 171928264) is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone is CN1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)[C@@H](c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is HDLXARRSBCOHBA-BTQNPOSSSA-N. The full InChI is InChI=1S/C18H17F3N2O2S.C2HF3O2/c1-22-9-10-23(13(11-22)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)/t13-;/m1./s1.
What are the key properties of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone?
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 496.43 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 171928264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).