4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole

C19H20F3N5S — CID 69320214

IUPAC4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole
SMILESFC(F)(F)c1ccnc(SCCN2CCN(c3cccc4c3=CCN=4)CC2)n1
InChIInChI=1S/C19H20F3N5S/c20-19(21,22)17-5-7-24-18(25-17)28-13-12-26-8-10-27(11-9-26)16-3-1-2-15-14(16)4-6-23-15/h1-5,7H,6,8-13H2
InChIKeyXKKBGAQTTGKQFH-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.82
Rot. Bonds5

About 4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole

4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole (PubChem CID 69320214) has the molecular formula C19H20F3N5S and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole.

Molecular Properties

Compound Name4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole
PubChem CID69320214
Molecular FormulaC19H20F3N5S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole
SMILESFC(F)(F)c1ccnc(SCCN2CCN(c3cccc4c3=CCN=4)CC2)n1
InChIInChI=1S/C19H20F3N5S/c20-19(21,22)17-5-7-24-18(25-17)28-13-12-26-8-10-27(11-9-26)16-3-1-2-15-14(16)4-6-23-15/h1-5,7H,6,8-13H2
InChIKeyXKKBGAQTTGKQFH-UHFFFAOYSA-N
XLogP1.82
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole?
The IUPAC name of 4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole (CID 69320214) is 4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole.
What is the SMILES notation for 4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole?
The canonical SMILES for 4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole is FC(F)(F)c1ccnc(SCCN2CCN(c3cccc4c3=CCN=4)CC2)n1.
What is the InChIKey of 4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole?
The InChIKey is XKKBGAQTTGKQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5S/c20-19(21,22)17-5-7-24-18(25-17)28-13-12-26-8-10-27(11-9-26)16-3-1-2-15-14(16)4-6-23-15/h1-5,7H,6,8-13H2.
What are the key properties of 4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole?
4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole has a molecular weight of 407.47 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole is sourced from PubChem (CID 69320214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).