2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C18H17ClF3N3OS — CID 2741604

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H17ClF3N3OS/c19-13-3-5-14(6-4-13)27-12-16(26)24-8-10-25(11-9-24)17-15(18(20,21)22)2-1-7-23-17/h1-7H,8-12H2
InChIKeySAAFNTMFOCOLIO-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.19
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 2741604) has the molecular formula C18H17ClF3N3OS and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID2741604
Molecular FormulaC18H17ClF3N3OS
Molecular Weight415.87 g/mol
Exact Mass415.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H17ClF3N3OS/c19-13-3-5-14(6-4-13)27-12-16(26)24-8-10-25(11-9-24)17-15(18(20,21)22)2-1-7-23-17/h1-7H,8-12H2
InChIKeySAAFNTMFOCOLIO-UHFFFAOYSA-N
XLogP4.19
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 2741604) is 2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C(CSc1ccc(Cl)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is SAAFNTMFOCOLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3OS/c19-13-3-5-14(6-4-13)27-12-16(26)24-8-10-25(11-9-24)17-15(18(20,21)22)2-1-7-23-17/h1-7H,8-12H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 415.87 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2741604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).