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

C20H22ClF4N3O2 — CID 16678897

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(CO)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClF4N3O2/c1-12-18(21)19(20(23,24)25)26-28(12)10-17(30)27-8-6-14(7-9-27)16(11-29)13-2-4-15(22)5-3-13/h2-5,14,16,29H,6-11H2,1H3
InChIKeyOKPAEIORPTUKEP-UHFFFAOYSA-N
MW447.86 g/mol
LogP4.02
Rot. Bonds5

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone (PubChem CID 16678897) has the molecular formula C20H22ClF4N3O2 and a molecular weight of 447.86 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone
PubChem CID16678897
Molecular FormulaC20H22ClF4N3O2
Molecular Weight447.86 g/mol
Exact Mass447.13
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(CO)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClF4N3O2/c1-12-18(21)19(20(23,24)25)26-28(12)10-17(30)27-8-6-14(7-9-27)16(11-29)13-2-4-15(22)5-3-13/h2-5,14,16,29H,6-11H2,1H3
InChIKeyOKPAEIORPTUKEP-UHFFFAOYSA-N
XLogP4.02
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone (CID 16678897) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(CO)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone?
The InChIKey is OKPAEIORPTUKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF4N3O2/c1-12-18(21)19(20(23,24)25)26-28(12)10-17(30)27-8-6-14(7-9-27)16(11-29)13-2-4-15(22)5-3-13/h2-5,14,16,29H,6-11H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone has a molecular weight of 447.86 g/mol, XLogP of 4.02, 5 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-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 16678897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).