1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone

C19H19ClF3N3OS — CID 2741708

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClF3N3OS/c1-13-2-4-15(5-3-13)28-12-17(27)25-6-8-26(9-7-25)18-16(20)10-14(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3
InChIKeyUNXIOTARIVXUAG-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.50
Rot. Bonds4

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

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone (PubChem CID 2741708) has the molecular formula C19H19ClF3N3OS and a molecular weight of 429.90 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
PubChem CID2741708
Molecular FormulaC19H19ClF3N3OS
Molecular Weight429.90 g/mol
Exact Mass429.09
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClF3N3OS/c1-13-2-4-15(5-3-13)28-12-17(27)25-6-8-26(9-7-25)18-16(20)10-14(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3
InChIKeyUNXIOTARIVXUAG-UHFFFAOYSA-N
XLogP4.50
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(4-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone (CID 2741708) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone is Cc1ccc(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The InChIKey is UNXIOTARIVXUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3OS/c1-13-2-4-15(5-3-13)28-12-17(27)25-6-8-26(9-7-25)18-16(20)10-14(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone has a molecular weight of 429.90 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone is sourced from PubChem (CID 2741708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).