1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone

C17H16ClF3N4OS — CID 2741801

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H16ClF3N4OS/c18-13-9-12(17(19,20)21)10-23-16(13)25-7-5-24(6-8-25)15(26)11-27-14-3-1-2-4-22-14/h1-4,9-10H,5-8,11H2
InChIKeyQMSVQOKEWPDSRM-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 2741801) has the molecular formula C17H16ClF3N4OS and a molecular weight of 416.86 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID2741801
Molecular FormulaC17H16ClF3N4OS
Molecular Weight416.86 g/mol
Exact Mass416.07
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H16ClF3N4OS/c18-13-9-12(17(19,20)21)10-23-16(13)25-7-5-24(6-8-25)15(26)11-27-14-3-1-2-4-22-14/h1-4,9-10H,5-8,11H2
InChIKeyQMSVQOKEWPDSRM-UHFFFAOYSA-N
XLogP3.59
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone (CID 2741801) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone is O=C(CSc1ccccn1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is QMSVQOKEWPDSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4OS/c18-13-9-12(17(19,20)21)10-23-16(13)25-7-5-24(6-8-25)15(26)11-27-14-3-1-2-4-22-14/h1-4,9-10H,5-8,11H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 416.86 g/mol, XLogP of 3.59, 4 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]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 2741801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).