2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C26H22ClF6N3O — CID 171779184

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCCCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H22ClF6N3O/c27-20-10-8-17(14-19(20)25(28,29)30)23-16(6-2-5-13-36-11-3-1-4-12-36)7-9-18(24(23)37)21-15-22(35-34-21)26(31,32)33/h7-10,14-15,37H,1,3-5,11-13H2,(H,34,35)
InChIKeySLYYYFYZXWHQKV-UHFFFAOYSA-N
MW541.92 g/mol
LogP7.37
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779184) has the molecular formula C26H22ClF6N3O and a molecular weight of 541.92 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779184
Molecular FormulaC26H22ClF6N3O
Molecular Weight541.92 g/mol
Exact Mass541.14
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCCCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H22ClF6N3O/c27-20-10-8-17(14-19(20)25(28,29)30)23-16(6-2-5-13-36-11-3-1-4-12-36)7-9-18(24(23)37)21-15-22(35-34-21)26(31,32)33/h7-10,14-15,37H,1,3-5,11-13H2,(H,34,35)
InChIKeySLYYYFYZXWHQKV-UHFFFAOYSA-N
XLogP7.37
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.92
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol with MolForge

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

Launch Full Analysis

Related Compounds

CID 171779144
CID 171779144
CID 171779145
CID 171779145
CID 171779146
CID 171779146
CID 171779154
CID 171779154
CID 171779161
CID 171779161
CID 171779175
CID 171779175
CID 171779180
CID 171779180
CID 171779181
CID 171779181
CID 171779188
CID 171779188
CID 171779193
CID 171779193
CID 171779194
CID 171779194
CID 135543631
CID 135543631

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779184) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCCCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is SLYYYFYZXWHQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF6N3O/c27-20-10-8-17(14-19(20)25(28,29)30)23-16(6-2-5-13-36-11-3-1-4-12-36)7-9-18(24(23)37)21-15-22(35-34-21)26(31,32)33/h7-10,14-15,37H,1,3-5,11-13H2,(H,34,35).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 541.92 g/mol, XLogP of 7.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).