2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone

C19H26ClF3N4O — CID 133293899

IUPAC2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)CC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C19H26ClF3N4O/c1-2-25-7-9-26(10-8-25)17(28)11-14-3-5-27(6-4-14)18-16(20)12-15(13-24-18)19(21,22)23/h12-14H,2-11H2,1H3
InChIKeyQBDYJSQHAMMCFP-UHFFFAOYSA-N
MW418.89 g/mol
LogP3.52
Rot. Bonds4

About 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone

2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 133293899) has the molecular formula C19H26ClF3N4O and a molecular weight of 418.89 g/mol. Its IUPAC name is 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
PubChem CID133293899
Molecular FormulaC19H26ClF3N4O
Molecular Weight418.89 g/mol
Exact Mass418.17
IUPAC Name2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)CC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C19H26ClF3N4O/c1-2-25-7-9-26(10-8-25)17(28)11-14-3-5-27(6-4-14)18-16(20)12-15(13-24-18)19(21,22)23/h12-14H,2-11H2,1H3
InChIKeyQBDYJSQHAMMCFP-UHFFFAOYSA-N
XLogP3.52
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone (CID 133293899) is 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(C(=O)CC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1.
What is the InChIKey of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is QBDYJSQHAMMCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClF3N4O/c1-2-25-7-9-26(10-8-25)17(28)11-14-3-5-27(6-4-14)18-16(20)12-15(13-24-18)19(21,22)23/h12-14H,2-11H2,1H3.
What are the key properties of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 418.89 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 133293899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).