2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C26H20ClF6N3O2 — CID 171779175

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CC3(COC3)C2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H20ClF6N3O2/c27-19-7-5-16(9-18(19)25(28,29)30)22-15(3-1-2-8-36-11-24(12-36)13-38-14-24)4-6-17(23(22)37)20-10-21(35-34-20)26(31,32)33/h4-7,9-10,37H,2,8,11-14H2,(H,34,35)
InChIKeyQGFXMAPVBGQRIA-UHFFFAOYSA-N
MW555.91 g/mol
LogP6.21
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779175) has the molecular formula C26H20ClF6N3O2 and a molecular weight of 555.91 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779175
Molecular FormulaC26H20ClF6N3O2
Molecular Weight555.91 g/mol
Exact Mass555.11
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CC3(COC3)C2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H20ClF6N3O2/c27-19-7-5-16(9-18(19)25(28,29)30)22-15(3-1-2-8-36-11-24(12-36)13-38-14-24)4-6-17(23(22)37)20-10-21(35-34-20)26(31,32)33/h4-7,9-10,37H,2,8,11-14H2,(H,34,35)
InChIKeyQGFXMAPVBGQRIA-UHFFFAOYSA-N
XLogP6.21
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.91
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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779175) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CC3(COC3)C2)c1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is QGFXMAPVBGQRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF6N3O2/c27-19-7-5-16(9-18(19)25(28,29)30)22-15(3-1-2-8-36-11-24(12-36)13-38-14-24)4-6-17(23(22)37)20-10-21(35-34-20)26(31,32)33/h4-7,9-10,37H,2,8,11-14H2,(H,34,35).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 555.91 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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).