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

C18H17ClF3N3O2S — CID 4839897

IUPAC1-(5-chlorothiophen-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)c1ccc(Cl)s1
InChIInChI=1S/C18H17ClF3N3O2S/c19-15-4-3-14(28-15)13(26)2-6-17(27)25-9-7-24(8-10-25)16-5-1-12(11-23-16)18(20,21)22/h1,3-5,11H,2,6-10H2
InChIKeyHTGUTYJRRNWYDP-UHFFFAOYSA-N
MW431.87 g/mol
LogP4.13
Rot. Bonds5

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

1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 4839897) has the molecular formula C18H17ClF3N3O2S and a molecular weight of 431.87 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
PubChem CID4839897
Molecular FormulaC18H17ClF3N3O2S
Molecular Weight431.87 g/mol
Exact Mass431.07
IUPAC Name1-(5-chlorothiophen-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)c1ccc(Cl)s1
InChIInChI=1S/C18H17ClF3N3O2S/c19-15-4-3-14(28-15)13(26)2-6-17(27)25-9-7-24(8-10-25)16-5-1-12(11-23-16)18(20,21)22/h1,3-5,11H,2,6-10H2
InChIKeyHTGUTYJRRNWYDP-UHFFFAOYSA-N
XLogP4.13
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
1-(3,4-dimethoxyphenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 17459527
2-(4-chlorophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772499
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
2-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772449
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 27810008
[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
CID 71547228
5-chloro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 121142594
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione (CID 4839897) is 1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-chlorothiophen-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)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is HTGUTYJRRNWYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2S/c19-15-4-3-14(28-15)13(26)2-6-17(27)25-9-7-24(8-10-25)16-5-1-12(11-23-16)18(20,21)22/h1,3-5,11H,2,6-10H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 431.87 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 4839897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).