2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone

C19H20ClF4N3O2 — CID 16678993

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H20ClF4N3O2/c1-12-16(20)17(19(22,23)24)25-27(12)11-15(28)26-8-6-18(29,7-9-26)10-13-2-4-14(21)5-3-13/h2-5,29H,6-11H2,1H3
InChIKeyKNPXADKIEFEHMJ-UHFFFAOYSA-N
MW433.83 g/mol
LogP3.60
Rot. Bonds4

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone (PubChem CID 16678993) has the molecular formula C19H20ClF4N3O2 and a molecular weight of 433.83 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone
PubChem CID16678993
Molecular FormulaC19H20ClF4N3O2
Molecular Weight433.83 g/mol
Exact Mass433.12
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H20ClF4N3O2/c1-12-16(20)17(19(22,23)24)25-27(12)11-15(28)26-8-6-18(29,7-9-26)10-13-2-4-14(21)5-3-13/h2-5,29H,6-11H2,1H3
InChIKeyKNPXADKIEFEHMJ-UHFFFAOYSA-N
XLogP3.60
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-ethanone
CID 21071099
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-(4-m-tolyl-piperazin-1-yl)-ethanone
CID 21071106
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-(4-p-tolyl-piperazin-1-yl)-ethanone
CID 21071108
1-benzyl-4-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazine
CID 1202818
2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 16667766
2-[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 16667798
1-[(4-Chloro-1-methylpyrazol-5-yl)methyl]-4-[(3-fluorophenyl)methyl]piperidin-4-ol
CID 121580550
1-benzhydryl-4-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazine
CID 1113741
1-[2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-4-(4-chloro-phenyl)-piperidine-4-carboxylic acid
CID 16128275
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 16128276
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethanone
CID 16128277
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone
CID 16128352

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone (CID 16678993) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone?
The InChIKey is KNPXADKIEFEHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF4N3O2/c1-12-16(20)17(19(22,23)24)25-27(12)11-15(28)26-8-6-18(29,7-9-26)10-13-2-4-14(21)5-3-13/h2-5,29H,6-11H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone has a molecular weight of 433.83 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 16678993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).