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

C24H18ClF6N3O2 — CID 171779194

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCN2CCOCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H18ClF6N3O2/c25-18-6-4-15(12-17(18)23(26,27)28)21-14(2-1-7-34-8-10-36-11-9-34)3-5-16(22(21)35)19-13-20(33-32-19)24(29,30)31/h3-6,12-13,35H,7-11H2,(H,32,33)
InChIKeyGTYFPXSXTNNPEU-UHFFFAOYSA-N
MW529.87 g/mol
LogP5.82
Rot. Bonds3

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779194) has the molecular formula C24H18ClF6N3O2 and a molecular weight of 529.87 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779194
Molecular FormulaC24H18ClF6N3O2
Molecular Weight529.87 g/mol
Exact Mass529.10
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCN2CCOCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H18ClF6N3O2/c25-18-6-4-15(12-17(18)23(26,27)28)21-14(2-1-7-34-8-10-36-11-9-34)3-5-16(22(21)35)19-13-20(33-32-19)24(29,30)31/h3-6,12-13,35H,7-11H2,(H,32,33)
InChIKeyGTYFPXSXTNNPEU-UHFFFAOYSA-N
XLogP5.82
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.87
LogP ≤ 55.82
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-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779194) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCN2CCOCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is GTYFPXSXTNNPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF6N3O2/c25-18-6-4-15(12-17(18)23(26,27)28)21-14(2-1-7-34-8-10-36-11-9-34)3-5-16(22(21)35)19-13-20(33-32-19)24(29,30)31/h3-6,12-13,35H,7-11H2,(H,32,33).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 529.87 g/mol, XLogP of 5.82, 3 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-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).