2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C16H21ClF3N3OS — CID 2741810

IUPAC2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(C)(C)SCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H21ClF3N3OS/c1-15(2,3)25-10-13(24)22-4-6-23(7-5-22)14-12(17)8-11(9-21-14)16(18,19)20/h8-9H,4-7,10H2,1-3H3
InChIKeyZKEANFDNHYGWAD-UHFFFAOYSA-N
MW395.88 g/mol
LogP3.93
Rot. Bonds3

About 2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 2741810) has the molecular formula C16H21ClF3N3OS and a molecular weight of 395.88 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID2741810
Molecular FormulaC16H21ClF3N3OS
Molecular Weight395.88 g/mol
Exact Mass395.10
IUPAC Name2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(C)(C)SCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H21ClF3N3OS/c1-15(2,3)25-10-13(24)22-4-6-23(7-5-22)14-12(17)8-11(9-21-14)16(18,19)20/h8-9H,4-7,10H2,1-3H3
InChIKeyZKEANFDNHYGWAD-UHFFFAOYSA-N
XLogP3.93
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 2741810) is 2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is CC(C)(C)SCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is ZKEANFDNHYGWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N3OS/c1-15(2,3)25-10-13(24)22-4-6-23(7-5-22)14-12(17)8-11(9-21-14)16(18,19)20/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 395.88 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2741810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).