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

C20H16F6N4O3 — CID 156771617

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

(1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 156771617) has the molecular formula C20H16F6N4O3 and a molecular weight of 474.36 g/mol. Its IUPAC name is (1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 156771617
• Molecular Formula: C20H16F6N4O3
• Molecular Weight: 474.36 g/mol
• Exact Mass: 474.11
• IUPAC Name: (1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: Cn1cc([C@@H]2[C@@H]3O[C@@H](C[C@H]3O)[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2C#N)c(C(F)(F)F)n1
• InChI: InChI=1S/C20H16F6N4O3/c1-30-7-10(17(29-30)20(24,25)26)14-15(13-5-12(31)16(14)33-13)18(32)28-11-4-9(19(21,22)23)3-2-8(11)6-27/h2-4,7,12-16,31H,5H2,1H3,(H,28,32)/t12-,13+,14+,15-,16-/m1/s1
• InChIKey: GKKMWYPPJBZBTH-LYYZXLFJSA-N
• XLogP: 3.20
• TPSA: 100.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.36
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 156771617) is (1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1cc([C@@H]2[C@@H]3O[C@@H](C[C@H]3O)[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2C#N)c(C(F)(F)F)n1.

What is the InChIKey of (1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is GKKMWYPPJBZBTH-LYYZXLFJSA-N. The full InChI is InChI=1S/C20H16F6N4O3/c1-30-7-10(17(29-30)20(24,25)26)14-15(13-5-12(31)16(14)33-13)18(32)28-11-4-9(19(21,22)23)3-2-8(11)6-27/h2-4,7,12-16,31H,5H2,1H3,(H,28,32)/t12-,13+,14+,15-,16-/m1/s1.

What are the key properties of (1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

(1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 474.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 156771617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).