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

C20H20ClF3N2O2 — CID 148531903

IUPAC2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone
SMILESO=C(Cc1cc(Cl)ccc1CO)C1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H20ClF3N2O2/c21-16-4-3-14(12-27)15(10-16)11-18(28)13-5-8-26(9-6-13)19-17(20(22,23)24)2-1-7-25-19/h1-4,7,10,13,27H,5-6,8-9,11-12H2
InChIKeyMQLMHNWNCUXKMJ-UHFFFAOYSA-N
MW412.84 g/mol
LogP4.27
Rot. Bonds5

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

2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone (PubChem CID 148531903) has the molecular formula C20H20ClF3N2O2 and a molecular weight of 412.84 g/mol. Its IUPAC name is 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone
PubChem CID148531903
Molecular FormulaC20H20ClF3N2O2
Molecular Weight412.84 g/mol
Exact Mass412.12
IUPAC Name2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone
SMILESO=C(Cc1cc(Cl)ccc1CO)C1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H20ClF3N2O2/c21-16-4-3-14(12-27)15(10-16)11-18(28)13-5-8-26(9-6-13)19-17(20(22,23)24)2-1-7-25-19/h1-4,7,10,13,27H,5-6,8-9,11-12H2
InChIKeyMQLMHNWNCUXKMJ-UHFFFAOYSA-N
XLogP4.27
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Chloro-2-methylphenyl)-1-{[2-(dimethylamino)pyridin-4-yl]carbonyl}piperidin-3-ol
CID 117858618
1-{5-[2-Chloro-5-(Hydroxymethyl)phenyl]pyridin-2-Yl}piperidine-4-Carboxylic Acid
CID 119025597
1-(4-Chlorophenyl)-2-[4-(2-pyridyl)piperazino]-1-ethanol
CID 53180161
5-Chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid
CID 68863116
[5-Chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 118053649
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[4-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 157554820
(6R,7R)-1-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-hydroxy-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
CID 157571916
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 157748764
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 158616580
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 158616581
1-(3-Chlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 3249210
1-(3-Chlorophenyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 3294450

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone?
The IUPAC name of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone (CID 148531903) is 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone?
The canonical SMILES for 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone is O=C(Cc1cc(Cl)ccc1CO)C1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone?
The InChIKey is MQLMHNWNCUXKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2/c21-16-4-3-14(12-27)15(10-16)11-18(28)13-5-8-26(9-6-13)19-17(20(22,23)24)2-1-7-25-19/h1-4,7,10,13,27H,5-6,8-9,11-12H2.
What are the key properties of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone?
2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone has a molecular weight of 412.84 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 148531903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).