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

C20H21ClF3N3O2 — CID 158616581

IUPAC2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Cc1cc(Cl)ccc1CO
InChIInChI=1S/C20H21ClF3N3O2/c1-13-11-26(19-17(20(22,23)24)3-2-6-25-19)7-8-27(13)18(29)10-15-9-16(21)5-4-14(15)12-28/h2-6,9,13,28H,7-8,10-12H2,1H3
InChIKeyQJCPYDHGLWFTHM-UHFFFAOYSA-N
MW427.85 g/mol
LogP3.53
Rot. Bonds4

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

2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 158616581) has the molecular formula C20H21ClF3N3O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID158616581
Molecular FormulaC20H21ClF3N3O2
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC Name2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Cc1cc(Cl)ccc1CO
InChIInChI=1S/C20H21ClF3N3O2/c1-13-11-26(19-17(20(22,23)24)3-2-6-25-19)7-8-27(13)18(29)10-15-9-16(21)5-4-14(15)12-28/h2-6,9,13,28H,7-8,10-12H2,1H3
InChIKeyQJCPYDHGLWFTHM-UHFFFAOYSA-N
XLogP3.53
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

3-(2,4-Dichlorophenyl)-1-[4-[5-fluoro-3-(1-hydroxy-2-methylpropyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one
CID 60011622
[4-[5-(1-Hydroxypropyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083359
[4-[5-(Hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083396
[4-[5-[Hydroxy(phenyl)methyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083399
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)pyridin-2-yl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide
CID 87802695
2-[5-Bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 118053637
[5-Chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 118053649
4-chloro-2-[2-[(1S,2S)-2-[[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055335
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone
CID 148531903
1-[4-[[1-[6-Chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-chlorophenyl)-2,2-difluoroethanone
CID 155069812
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[4-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 157554820
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 157748764

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 158616581) is 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is CC1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Cc1cc(Cl)ccc1CO.
What is the InChIKey of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is QJCPYDHGLWFTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2/c1-13-11-26(19-17(20(22,23)24)3-2-6-25-19)7-8-27(13)18(29)10-15-9-16(21)5-4-14(15)12-28/h2-6,9,13,28H,7-8,10-12H2,1H3.
What are the key properties of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 427.85 g/mol, XLogP of 3.53, 4 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-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158616581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).