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

C19H19ClF3N3O2S — CID 30756004

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClF3N3O2S/c1-28-14-2-4-15(5-3-14)29-12-17(27)25-6-8-26(9-7-25)18-16(20)10-13(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3
InChIKeyPSBQZMRYWUAOGD-UHFFFAOYSA-N
MW445.89 g/mol
LogP4.20
Rot. Bonds5

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

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone (PubChem CID 30756004) has the molecular formula C19H19ClF3N3O2S and a molecular weight of 445.89 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
PubChem CID30756004
Molecular FormulaC19H19ClF3N3O2S
Molecular Weight445.89 g/mol
Exact Mass445.08
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClF3N3O2S/c1-28-14-2-4-15(5-3-14)29-12-17(27)25-6-8-26(9-7-25)18-16(20)10-13(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3
InChIKeyPSBQZMRYWUAOGD-UHFFFAOYSA-N
XLogP4.20
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 54.20
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-(4-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone (CID 30756004) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone is COc1ccc(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-methoxyphenyl)sulfanylethanone?
The InChIKey is PSBQZMRYWUAOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2S/c1-28-14-2-4-15(5-3-14)29-12-17(27)25-6-8-26(9-7-25)18-16(20)10-13(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-methoxyphenyl)sulfanylethanone?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone has a molecular weight of 445.89 g/mol, XLogP of 4.20, 5 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-(4-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 30756004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).