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

C21H25F3N4O — CID 126952652

IUPAC4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole
SMILESCn1nccc1CCN1CCC(Oc2cccc3c2ccn3CC(F)(F)F)CC1
InChIInChI=1S/C21H25F3N4O/c1-26-16(5-10-25-26)6-11-27-12-7-17(8-13-27)29-20-4-2-3-19-18(20)9-14-28(19)15-21(22,23)24/h2-5,9-10,14,17H,6-8,11-13,15H2,1H3
InChIKeyDHPYQURLGRIXDO-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.02
Rot. Bonds6

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

4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole (PubChem CID 126952652) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole.

Molecular Properties

Compound Name4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole
PubChem CID126952652
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole
SMILESCn1nccc1CCN1CCC(Oc2cccc3c2ccn3CC(F)(F)F)CC1
InChIInChI=1S/C21H25F3N4O/c1-26-16(5-10-25-26)6-11-27-12-7-17(8-13-27)29-20-4-2-3-19-18(20)9-14-28(19)15-21(22,23)24/h2-5,9-10,14,17H,6-8,11-13,15H2,1H3
InChIKeyDHPYQURLGRIXDO-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-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole?
The IUPAC name of 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole (CID 126952652) is 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole.
What is the SMILES notation for 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole?
The canonical SMILES for 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole is Cn1nccc1CCN1CCC(Oc2cccc3c2ccn3CC(F)(F)F)CC1.
What is the InChIKey of 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole?
The InChIKey is DHPYQURLGRIXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-26-16(5-10-25-26)6-11-27-12-7-17(8-13-27)29-20-4-2-3-19-18(20)9-14-28(19)15-21(22,23)24/h2-5,9-10,14,17H,6-8,11-13,15H2,1H3.
What are the key properties of 4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole?
4-[1-[2-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole is sourced from PubChem (CID 126952652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).