1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone

C27H23ClF3N5O2 — CID 22973147

IUPAC1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(O)c1ccc(C(F)(F)F)cc1)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C27H23ClF3N5O2/c28-20-7-3-16(4-8-20)23-22(21-9-12-32-15-33-21)24(35-34-23)17-10-13-36(14-11-17)26(38)25(37)18-1-5-19(6-2-18)27(29,30)31/h1-9,12,15,17,25,37H,10-11,13-14H2,(H,34,35)
InChIKeyXZCXEKYDTAYOTL-UHFFFAOYSA-N
MW541.96 g/mol
LogP5.65
Rot. Bonds5

About 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 22973147) has the molecular formula C27H23ClF3N5O2 and a molecular weight of 541.96 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID22973147
Molecular FormulaC27H23ClF3N5O2
Molecular Weight541.96 g/mol
Exact Mass541.15
IUPAC Name1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(O)c1ccc(C(F)(F)F)cc1)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C27H23ClF3N5O2/c28-20-7-3-16(4-8-20)23-22(21-9-12-32-15-33-21)24(35-34-23)17-10-13-36(14-11-17)26(38)25(37)18-1-5-19(6-2-18)27(29,30)31/h1-9,12,15,17,25,37H,10-11,13-14H2,(H,34,35)
InChIKeyXZCXEKYDTAYOTL-UHFFFAOYSA-N
XLogP5.65
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.96
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone (CID 22973147) is 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(C(O)c1ccc(C(F)(F)F)cc1)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XZCXEKYDTAYOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O2/c28-20-7-3-16(4-8-20)23-22(21-9-12-32-15-33-21)24(35-34-23)17-10-13-36(14-11-17)26(38)25(37)18-1-5-19(6-2-18)27(29,30)31/h1-9,12,15,17,25,37H,10-11,13-14H2,(H,34,35).
What are the key properties of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 541.96 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 22973147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).