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

C20H19F6N3O4 — CID 146627280

IUPAC5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)C1C2CC(O)C(O2)C1c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C20H19F6N3O4/c1-29-7-9(17(28-29)20(24,25)26)14-15(13-6-11(30)16(14)33-13)18(31)27-10-5-8(19(21,22)23)3-4-12(10)32-2/h3-5,7,11,13-16,30H,6H2,1-2H3,(H,27,31)
InChIKeyIZHJYTGQSSSRJY-UHFFFAOYSA-N
MW479.38 g/mol
LogP3.34
Rot. Bonds4

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

5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146627280) has the molecular formula C20H19F6N3O4 and a molecular weight of 479.38 g/mol. Its IUPAC name is 5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID146627280
Molecular FormulaC20H19F6N3O4
Molecular Weight479.38 g/mol
Exact Mass479.13
IUPAC Name5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)C1C2CC(O)C(O2)C1c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C20H19F6N3O4/c1-29-7-9(17(28-29)20(24,25)26)14-15(13-6-11(30)16(14)33-13)18(31)27-10-5-8(19(21,22)23)3-4-12(10)32-2/h3-5,7,11,13-16,30H,6H2,1-2H3,(H,27,31)
InChIKeyIZHJYTGQSSSRJY-UHFFFAOYSA-N
XLogP3.34
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 146627280) is 5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is COc1ccc(C(F)(F)F)cc1NC(=O)C1C2CC(O)C(O2)C1c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is IZHJYTGQSSSRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O4/c1-29-7-9(17(28-29)20(24,25)26)14-15(13-6-11(30)16(14)33-13)18(31)27-10-5-8(19(21,22)23)3-4-12(10)32-2/h3-5,7,11,13-16,30H,6H2,1-2H3,(H,27,31).
What are the key properties of 5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 479.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146627280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).