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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Related Compounds

2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171994305
5-chloro-6-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide
CID 133293875
2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80669474
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 55064792
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78781777
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-(piperidine-1-carbonyl)piperidin-1-yl]methanone
CID 112767126
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 24680931
2-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172899893
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 112827228
2-[1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 133321141

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).