3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole

C19H18F3N3OS — CID 144993583

IUPAC3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole
SMILESO=S(c1cccc(F)c1)n1cc(C(F)F)c2c(N3CCNCC3)cccc21
InChIInChI=1S/C19H18F3N3OS/c20-13-3-1-4-14(11-13)27(26)25-12-15(19(21)22)18-16(5-2-6-17(18)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2
InChIKeyICLWJSQJEMQHTB-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.70
Rot. Bonds4

About 3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole

3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole (PubChem CID 144993583) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole
PubChem CID144993583
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole
SMILESO=S(c1cccc(F)c1)n1cc(C(F)F)c2c(N3CCNCC3)cccc21
InChIInChI=1S/C19H18F3N3OS/c20-13-3-1-4-14(11-13)27(26)25-12-15(19(21)22)18-16(5-2-6-17(18)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2
InChIKeyICLWJSQJEMQHTB-UHFFFAOYSA-N
XLogP3.70
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole?
The IUPAC name of 3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole (CID 144993583) is 3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole.
What is the SMILES notation for 3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole?
The canonical SMILES for 3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole is O=S(c1cccc(F)c1)n1cc(C(F)F)c2c(N3CCNCC3)cccc21.
What is the InChIKey of 3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole?
The InChIKey is ICLWJSQJEMQHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c20-13-3-1-4-14(11-13)27(26)25-12-15(19(21)22)18-16(5-2-6-17(18)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2.
What are the key properties of 3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole?
3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole has a molecular weight of 393.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole is sourced from PubChem (CID 144993583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).