1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione

C18H18F3N3O2S — CID 8933814

IUPAC1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccs1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)13-3-5-16(22-12-13)23-7-9-24(10-8-23)17(26)6-4-14(25)15-2-1-11-27-15/h1-3,5,11-12H,4,6-10H2
InChIKeyIREFHCKDAHTZAU-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.47
Rot. Bonds5

About 1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione

1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 8933814) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
PubChem CID8933814
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccs1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)13-3-5-16(22-12-13)23-7-9-24(10-8-23)17(26)6-4-14(25)15-2-1-11-27-15/h1-3,5,11-12H,4,6-10H2
InChIKeyIREFHCKDAHTZAU-UHFFFAOYSA-N
XLogP3.47
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione (CID 8933814) is 1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is IREFHCKDAHTZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c19-18(20,21)13-3-5-16(22-12-13)23-7-9-24(10-8-23)17(26)6-4-14(25)15-2-1-11-27-15/h1-3,5,11-12H,4,6-10H2.
What are the key properties of 1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 397.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 8933814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).