5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H17F6N3O3 — CID 146627472

IUPAC5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc(C2C3OC(CC3O)C2C(=O)Nc2cccc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C19H17F6N3O3/c1-28-7-10(16(27-28)19(23,24)25)13-14(12-6-11(29)15(13)31-12)17(30)26-9-4-2-3-8(5-9)18(20,21)22/h2-5,7,11-15,29H,6H2,1H3,(H,26,30)
InChIKeyBYUQXDRAVOSANH-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.33
Rot. Bonds3

About 5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146627472) has the molecular formula C19H17F6N3O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is 5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID146627472
Molecular FormulaC19H17F6N3O3
Molecular Weight449.35 g/mol
Exact Mass449.12
IUPAC Name5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc(C2C3OC(CC3O)C2C(=O)Nc2cccc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C19H17F6N3O3/c1-28-7-10(16(27-28)19(23,24)25)13-14(12-6-11(29)15(13)31-12)17(30)26-9-4-2-3-8(5-9)18(20,21)22/h2-5,7,11-15,29H,6H2,1H3,(H,26,30)
InChIKeyBYUQXDRAVOSANH-UHFFFAOYSA-N
XLogP3.33
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 146627472) is 5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1cc(C2C3OC(CC3O)C2C(=O)Nc2cccc(C(F)(F)F)c2)c(C(F)(F)F)n1.
What is the InChIKey of 5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BYUQXDRAVOSANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O3/c1-28-7-10(16(27-28)19(23,24)25)13-14(12-6-11(29)15(13)31-12)17(30)26-9-4-2-3-8(5-9)18(20,21)22/h2-5,7,11-15,29H,6H2,1H3,(H,26,30).
What are the key properties of 5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146627472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).