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

C20H23ClF4N4O — CID 16678899

IUPAC1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(CN)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23ClF4N4O/c1-12-18(21)19(20(23,24)25)27-29(12)11-17(30)28-8-6-14(7-9-28)16(10-26)13-2-4-15(22)5-3-13/h2-5,14,16H,6-11,26H2,1H3
InChIKeyCOIHPNZPHYVQNG-UHFFFAOYSA-N
MW446.88 g/mol
LogP3.98
Rot. Bonds5

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

1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 16678899) has the molecular formula C20H23ClF4N4O and a molecular weight of 446.88 g/mol. Its IUPAC name is 1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID16678899
Molecular FormulaC20H23ClF4N4O
Molecular Weight446.88 g/mol
Exact Mass446.15
IUPAC Name1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(CN)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23ClF4N4O/c1-12-18(21)19(20(23,24)25)27-29(12)11-17(30)28-8-6-14(7-9-28)16(10-26)13-2-4-15(22)5-3-13/h2-5,14,16H,6-11,26H2,1H3
InChIKeyCOIHPNZPHYVQNG-UHFFFAOYSA-N
XLogP3.98
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 16678899) is 1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(CN)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is COIHPNZPHYVQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF4N4O/c1-12-18(21)19(20(23,24)25)27-29(12)11-17(30)28-8-6-14(7-9-28)16(10-26)13-2-4-15(22)5-3-13/h2-5,14,16H,6-11,26H2,1H3.
What are the key properties of 1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 446.88 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 16678899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).