2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C18H20F6N4O4S — CID 154890304

IUPAC2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(CCc3ccsc3)CC2)nc1
InChIInChI=1S/C14H18N4S.2C2HF3O2/c1-4-15-14(16-5-1)18-9-7-17(8-10-18)6-2-13-3-11-19-12-13;2*3-2(4,5)1(6)7/h1,3-5,11-12H,2,6-10H2;2*(H,6,7)
InChIKeyCCFVSVPSVHDGTB-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.17
Rot. Bonds4

About 2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890304) has the molecular formula C18H20F6N4O4S and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890304
Molecular FormulaC18H20F6N4O4S
Molecular Weight502.44 g/mol
Exact Mass502.11
IUPAC Name2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(CCc3ccsc3)CC2)nc1
InChIInChI=1S/C14H18N4S.2C2HF3O2/c1-4-15-14(16-5-1)18-9-7-17(8-10-18)6-2-13-3-11-19-12-13;2*3-2(4,5)1(6)7/h1,3-5,11-12H,2,6-10H2;2*(H,6,7)
InChIKeyCCFVSVPSVHDGTB-UHFFFAOYSA-N
XLogP3.17
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154890304) is 2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(CCc3ccsc3)CC2)nc1.
What is the InChIKey of 2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CCFVSVPSVHDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S.2C2HF3O2/c1-4-15-14(16-5-1)18-9-7-17(8-10-18)6-2-13-3-11-19-12-13;2*3-2(4,5)1(6)7/h1,3-5,11-12H,2,6-10H2;2*(H,6,7).
What are the key properties of 2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).