4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole

C21H25F3N4O — CID 126952632

IUPAC4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole
SMILESCn1cncc1CCN1CCC(Oc2cccc3c2ccn3CC(F)(F)F)CC1
InChIInChI=1S/C21H25F3N4O/c1-26-15-25-13-16(26)5-9-27-10-6-17(7-11-27)29-20-4-2-3-19-18(20)8-12-28(19)14-21(22,23)24/h2-4,8,12-13,15,17H,5-7,9-11,14H2,1H3
InChIKeyRXYMMOLSXMXGKI-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.02
Rot. Bonds6

About 4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole

4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole (PubChem CID 126952632) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole.

Molecular Properties

Compound Name4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole
PubChem CID126952632
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole
SMILESCn1cncc1CCN1CCC(Oc2cccc3c2ccn3CC(F)(F)F)CC1
InChIInChI=1S/C21H25F3N4O/c1-26-15-25-13-16(26)5-9-27-10-6-17(7-11-27)29-20-4-2-3-19-18(20)8-12-28(19)14-21(22,23)24/h2-4,8,12-13,15,17H,5-7,9-11,14H2,1H3
InChIKeyRXYMMOLSXMXGKI-UHFFFAOYSA-N
XLogP4.02
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole?
The IUPAC name of 4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole (CID 126952632) is 4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole.
What is the SMILES notation for 4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole?
The canonical SMILES for 4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole is Cn1cncc1CCN1CCC(Oc2cccc3c2ccn3CC(F)(F)F)CC1.
What is the InChIKey of 4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole?
The InChIKey is RXYMMOLSXMXGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-26-15-25-13-16(26)5-9-27-10-6-17(7-11-27)29-20-4-2-3-19-18(20)8-12-28(19)14-21(22,23)24/h2-4,8,12-13,15,17H,5-7,9-11,14H2,1H3.
What are the key properties of 4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole?
4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole has a molecular weight of 406.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole is sourced from PubChem (CID 126952632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).