1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one

C17H17ClF3N3OS2 — CID 2742007

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one
SMILESO=C(CCSc1cccs1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H17ClF3N3OS2/c18-13-10-12(17(19,20)21)11-22-16(13)24-6-4-23(5-7-24)14(25)3-9-27-15-2-1-8-26-15/h1-2,8,10-11H,3-7,9H2
InChIKeyCVXGZMNYSDUVOA-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.65
Rot. Bonds5

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one (PubChem CID 2742007) has the molecular formula C17H17ClF3N3OS2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one
PubChem CID2742007
Molecular FormulaC17H17ClF3N3OS2
Molecular Weight435.92 g/mol
Exact Mass435.05
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one
SMILESO=C(CCSc1cccs1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H17ClF3N3OS2/c18-13-10-12(17(19,20)21)11-22-16(13)24-6-4-23(5-7-24)14(25)3-9-27-15-2-1-8-26-15/h1-2,8,10-11H,3-7,9H2
InChIKeyCVXGZMNYSDUVOA-UHFFFAOYSA-N
XLogP4.65
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one (CID 2742007) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one is O=C(CCSc1cccs1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one?
The InChIKey is CVXGZMNYSDUVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3OS2/c18-13-10-12(17(19,20)21)11-22-16(13)24-6-4-23(5-7-24)14(25)3-9-27-15-2-1-8-26-15/h1-2,8,10-11H,3-7,9H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one has a molecular weight of 435.92 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-thiophen-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 2742007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).