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

C25H20ClF6N3O2 — CID 171779181

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCOCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H20ClF6N3O2/c26-19-7-5-16(13-18(19)24(27,28)29)22-15(3-1-2-8-35-9-11-37-12-10-35)4-6-17(23(22)36)20-14-21(34-33-20)25(30,31)32/h4-7,13-14,36H,2,8-12H2,(H,33,34)
InChIKeyROQZCPAUTWKVGO-UHFFFAOYSA-N
MW543.90 g/mol
LogP6.21
Rot. Bonds4

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779181) has the molecular formula C25H20ClF6N3O2 and a molecular weight of 543.90 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779181
Molecular FormulaC25H20ClF6N3O2
Molecular Weight543.90 g/mol
Exact Mass543.11
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCOCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H20ClF6N3O2/c26-19-7-5-16(13-18(19)24(27,28)29)22-15(3-1-2-8-35-9-11-37-12-10-35)4-6-17(23(22)36)20-14-21(34-33-20)25(30,31)32/h4-7,13-14,36H,2,8-12H2,(H,33,34)
InChIKeyROQZCPAUTWKVGO-UHFFFAOYSA-N
XLogP6.21
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.90
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779181) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-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-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCOCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is ROQZCPAUTWKVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF6N3O2/c26-19-7-5-16(13-18(19)24(27,28)29)22-15(3-1-2-8-35-9-11-37-12-10-35)4-6-17(23(22)36)20-14-21(34-33-20)25(30,31)32/h4-7,13-14,36H,2,8-12H2,(H,33,34).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 543.90 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).