2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)

C17H17ClF6N4O4S — CID 171321346

IUPAC2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccsc1CN1CCN(c2cnccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN4S.2C2HF3O2/c14-11-1-8-19-12(11)10-17-4-6-18(7-5-17)13-9-15-2-3-16-13;2*3-2(4,5)1(6)7/h1-3,8-9H,4-7,10H2;2*(H,6,7)
InChIKeyWBFDHMUVNJSBNU-UHFFFAOYSA-N
MW522.86 g/mol
LogP3.78
Rot. Bonds3

About 2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)

2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171321346) has the molecular formula C17H17ClF6N4O4S and a molecular weight of 522.86 g/mol. Its IUPAC name is 2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171321346
Molecular FormulaC17H17ClF6N4O4S
Molecular Weight522.86 g/mol
Exact Mass522.06
IUPAC Name2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccsc1CN1CCN(c2cnccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN4S.2C2HF3O2/c14-11-1-8-19-12(11)10-17-4-6-18(7-5-17)13-9-15-2-3-16-13;2*3-2(4,5)1(6)7/h1-3,8-9H,4-7,10H2;2*(H,6,7)
InChIKeyWBFDHMUVNJSBNU-UHFFFAOYSA-N
XLogP3.78
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.86
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 154886466
2-(1-pyrazin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879709
(3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021612
3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)
CID 171687033
1-ethyl-8-pyrazin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692393
[(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
CID 154890156
N-(2-chlorophenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167877
2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid
CID 174472366
1-methyl-6-pyrazin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746520
N-ethyl-N-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 35015644
N-(3-chloro-4-fluorophenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18146818
11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155841525

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 171321346) is 2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) is Clc1ccsc1CN1CCN(c2cnccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WBFDHMUVNJSBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S.2C2HF3O2/c14-11-1-8-19-12(11)10-17-4-6-18(7-5-17)13-9-15-2-3-16-13;2*3-2(4,5)1(6)7/h1-3,8-9H,4-7,10H2;2*(H,6,7).
What are the key properties of 2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)?
2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 522.86 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171321346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).