2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol

C21H21F4N3O — CID 3065056

IUPAC2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C21H21F4N3O/c22-16-2-4-17(5-3-16)28-14-20(27-9-7-26(8-10-27)11-12-29)18-13-15(21(23,24)25)1-6-19(18)28/h1-6,13-14,29H,7-12H2
InChIKeyNCZRXRGIUPSHIH-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.90
Rot. Bonds4

About 2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol

2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol (PubChem CID 3065056) has the molecular formula C21H21F4N3O and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol
PubChem CID3065056
Molecular FormulaC21H21F4N3O
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC Name2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C21H21F4N3O/c22-16-2-4-17(5-3-16)28-14-20(27-9-7-26(8-10-27)11-12-29)18-13-15(21(23,24)25)1-6-19(18)28/h1-6,13-14,29H,7-12H2
InChIKeyNCZRXRGIUPSHIH-UHFFFAOYSA-N
XLogP3.90
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-fluorophenyl)-1-(1-methoxyethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridine
CID 23647183
3-(4-Fluorophenyl)-1-hydroxyethyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 23647184
1-{3-[4-(substitutedphenyl)piperazin1-yl]propyl}-1 H-indole, 4a
CID 56652458
1-{3-[4-(substitutedphenyl)piperazin1-yl]propyl}-1 H-indole, 4b
CID 56652775
3-(4-Fluoro-phenyl)-5-methyl-1-(1-methyl-piperidin-4-yl)-1H-indole
CID 10426286
3-((4-methylpiperazin-1-yl)methyl)-1-octyl-5-m-tolyl-1H-indole
CID 49780125
2-methyl-5-(2-(pyridin-2-yl)ethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54582940
2-methyl-5-(2-(pyridin-4-yl)ethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54585847
1-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]indole
CID 56642297
3-(4-Fluorophenyl)-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]indole
CID 56642433
2-[4-[(E)-2-[6-fluoro-9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]ethanol chloride
CID 77844225
US10377753, Example 274
CID 124176123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol (CID 3065056) is 2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of 2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol?
The InChIKey is NCZRXRGIUPSHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O/c22-16-2-4-17(5-3-16)28-14-20(27-9-7-26(8-10-27)11-12-29)18-13-15(21(23,24)25)1-6-19(18)28/h1-6,13-14,29H,7-12H2.
What are the key properties of 2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol?
2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol has a molecular weight of 407.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluorophenyl)-5-(trifluoromethyl)indol-3-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 3065056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).