2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C19H18F3N5OS — CID 91817827

IUPAC2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESO=C(CSc1c[nH]c2ccccc12)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C19H18F3N5OS/c20-19(21,22)16-9-17(25-12-24-16)26-5-7-27(8-6-26)18(28)11-29-15-10-23-14-4-2-1-3-13(14)15/h1-4,9-10,12,23H,5-8,11H2
InChIKeyZGYAVEZUYPNDSS-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.42
Rot. Bonds4

About 2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 91817827) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID91817827
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESO=C(CSc1c[nH]c2ccccc12)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C19H18F3N5OS/c20-19(21,22)16-9-17(25-12-24-16)26-5-7-27(8-6-26)18(28)11-29-15-10-23-14-4-2-1-3-13(14)15/h1-4,9-10,12,23H,5-8,11H2
InChIKeyZGYAVEZUYPNDSS-UHFFFAOYSA-N
XLogP3.42
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 91817827) is 2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is O=C(CSc1c[nH]c2ccccc12)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is ZGYAVEZUYPNDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c20-19(21,22)16-9-17(25-12-24-16)26-5-7-27(8-6-26)18(28)11-29-15-10-23-14-4-2-1-3-13(14)15/h1-4,9-10,12,23H,5-8,11H2.
What are the key properties of 2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 421.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91817827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).