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

C17H23ClF3N3OS — CID 2741740

IUPAC3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)SCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H23ClF3N3OS/c1-16(2,3)26-9-4-14(25)23-5-7-24(8-6-23)15-13(18)10-12(11-22-15)17(19,20)21/h10-11H,4-9H2,1-3H3
InChIKeyAYUVNDKFNNWYHL-UHFFFAOYSA-N
MW409.91 g/mol
LogP4.32
Rot. Bonds4

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

3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 2741740) has the molecular formula C17H23ClF3N3OS and a molecular weight of 409.91 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID2741740
Molecular FormulaC17H23ClF3N3OS
Molecular Weight409.91 g/mol
Exact Mass409.12
IUPAC Name3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)SCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H23ClF3N3OS/c1-16(2,3)26-9-4-14(25)23-5-7-24(8-6-23)15-13(18)10-12(11-22-15)17(19,20)21/h10-11H,4-9H2,1-3H3
InChIKeyAYUVNDKFNNWYHL-UHFFFAOYSA-N
XLogP4.32
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 2741740) is 3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is CC(C)(C)SCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is AYUVNDKFNNWYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF3N3OS/c1-16(2,3)26-9-4-14(25)23-5-7-24(8-6-23)15-13(18)10-12(11-22-15)17(19,20)21/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 409.91 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 2741740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).