[1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

C20H17F6N2O4S+ — CID 87353235

IUPAC[1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCc1ccccc1[N+]1(OC(=O)C(F)(F)F)CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1
InChIInChI=1S/C20H17F6N2O4S/c1-12-4-2-3-5-13(12)28(32-18(31)20(24,25)26)10-8-27(9-11-28)17(30)15-7-6-14(33-15)16(29)19(21,22)23/h2-7H,8-11H2,1H3/q+1
InChIKeyPAWSTWJXULSTTG-UHFFFAOYSA-N
MW495.42 g/mol
LogP4.29
Rot. Bonds4

About [1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87353235) has the molecular formula C20H17F6N2O4S+ and a molecular weight of 495.42 g/mol. Its IUPAC name is [1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID87353235
Molecular FormulaC20H17F6N2O4S+
Molecular Weight495.42 g/mol
Exact Mass495.08
IUPAC Name[1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCc1ccccc1[N+]1(OC(=O)C(F)(F)F)CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1
InChIInChI=1S/C20H17F6N2O4S/c1-12-4-2-3-5-13(12)28(32-18(31)20(24,25)26)10-8-27(9-11-28)17(30)15-7-6-14(33-15)16(29)19(21,22)23/h2-7H,8-11H2,1H3/q+1
InChIKeyPAWSTWJXULSTTG-UHFFFAOYSA-N
XLogP4.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-cyclopropylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
CID 87353169
1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
CID 171932303
2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 67315412
2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 87353086
2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 69184024
2,2,2-trifluoro-1-[5-(2-methylpiperidine-1-carbonyl)thiophen-2-yl]ethanone
CID 91232807
2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone
CID 87352969
2,2,2-trifluoro-1-[5-[3-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]ethanone
CID 68507690
2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid
CID 123641068
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 171928264
(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642179
2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone
CID 121300140

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87353235) is [1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is Cc1ccccc1[N+]1(OC(=O)C(F)(F)F)CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1.
What is the InChIKey of [1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is PAWSTWJXULSTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N2O4S/c1-12-4-2-3-5-13(12)28(32-18(31)20(24,25)26)10-8-27(9-11-28)17(30)15-7-6-14(33-15)16(29)19(21,22)23/h2-7H,8-11H2,1H3/q+1.
What are the key properties of [1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 495.42 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87353235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).