(2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C23H18F5N3O2 — CID 168971719

IUPAC(2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(c1cc(O)ccc1F)N1CC2(CC(n3cc(C(F)(F)F)c(-c4ccccc4F)n3)C2)C1
InChIInChI=1S/C23H18F5N3O2/c24-18-4-2-1-3-15(18)20-17(23(26,27)28)10-31(29-20)13-8-22(9-13)11-30(12-22)21(33)16-7-14(32)5-6-19(16)25/h1-7,10,13,32H,8-9,11-12H2
InChIKeyYAMOBAUTTZKVBW-UHFFFAOYSA-N
MW463.41 g/mol
LogP5.03
Rot. Bonds3

About (2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

(2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 168971719) has the molecular formula C23H18F5N3O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is (2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID168971719
Molecular FormulaC23H18F5N3O2
Molecular Weight463.41 g/mol
Exact Mass463.13
IUPAC Name(2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(c1cc(O)ccc1F)N1CC2(CC(n3cc(C(F)(F)F)c(-c4ccccc4F)n3)C2)C1
InChIInChI=1S/C23H18F5N3O2/c24-18-4-2-1-3-15(18)20-17(23(26,27)28)10-31(29-20)13-8-22(9-13)11-30(12-22)21(33)16-7-14(32)5-6-19(16)25/h1-7,10,13,32H,8-9,11-12H2
InChIKeyYAMOBAUTTZKVBW-UHFFFAOYSA-N
XLogP5.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of (2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 168971719) is (2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for (2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(c1cc(O)ccc1F)N1CC2(CC(n3cc(C(F)(F)F)c(-c4ccccc4F)n3)C2)C1.
What is the InChIKey of (2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is YAMOBAUTTZKVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N3O2/c24-18-4-2-1-3-15(18)20-17(23(26,27)28)10-31(29-20)13-8-22(9-13)11-30(12-22)21(33)16-7-14(32)5-6-19(16)25/h1-7,10,13,32H,8-9,11-12H2.
What are the key properties of (2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
(2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 463.41 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 168971719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).