2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol

C25H20ClF6N3O2 — CID 171779161

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C#CCN2CCOCC2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H20ClF6N3O2/c1-34-20(14-21(33-34)25(30,31)32)17-6-4-15(3-2-8-35-9-11-37-12-10-35)22(23(17)36)16-5-7-19(26)18(13-16)24(27,28)29/h4-7,13-14,36H,8-12H2,1H3
InChIKeyBKMPUZNFBNFYBD-UHFFFAOYSA-N
MW543.90 g/mol
LogP5.83
Rot. Bonds3

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol

2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol (PubChem CID 171779161) has the molecular formula C25H20ClF6N3O2 and a molecular weight of 543.90 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol
PubChem CID171779161
Molecular FormulaC25H20ClF6N3O2
Molecular Weight543.90 g/mol
Exact Mass543.11
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C#CCN2CCOCC2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H20ClF6N3O2/c1-34-20(14-21(33-34)25(30,31)32)17-6-4-15(3-2-8-35-9-11-37-12-10-35)22(23(17)36)16-5-7-19(26)18(13-16)24(27,28)29/h4-7,13-14,36H,8-12H2,1H3
InChIKeyBKMPUZNFBNFYBD-UHFFFAOYSA-N
XLogP5.83
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.90
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol 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 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol (CID 171779161) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(C#CCN2CCOCC2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol?
The InChIKey is BKMPUZNFBNFYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF6N3O2/c1-34-20(14-21(33-34)25(30,31)32)17-6-4-15(3-2-8-35-9-11-37-12-10-35)22(23(17)36)16-5-7-19(26)18(13-16)24(27,28)29/h4-7,13-14,36H,8-12H2,1H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol?
2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol has a molecular weight of 543.90 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol is sourced from PubChem (CID 171779161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).