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

C21H23F4N3O3 — CID 163615489

IUPAC(1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(C(C)C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H23F4N3O3/c1-9(2)28-8-12(10(3)27-28)17-18(16-7-15(29)19(17)31-16)20(30)26-14-6-11(21(23,24)25)4-5-13(14)22/h4-6,8-9,15-19,29H,7H2,1-3H3,(H,26,30)/t15-,16+,17+,18-,19-/m0/s1
InChIKeyHJPSOPHQTBYEFO-JKEDJMADSA-N
MW441.43 g/mol
LogP3.80
Rot. Bonds4

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

(1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163615489) has the molecular formula C21H23F4N3O3 and a molecular weight of 441.43 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163615489
Molecular FormulaC21H23F4N3O3
Molecular Weight441.43 g/mol
Exact Mass441.17
IUPAC Name(1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(C(C)C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H23F4N3O3/c1-9(2)28-8-12(10(3)27-28)17-18(16-7-15(29)19(17)31-16)20(30)26-14-6-11(21(23,24)25)4-5-13(14)22/h4-6,8-9,15-19,29H,7H2,1-3H3,(H,26,30)/t15-,16+,17+,18-,19-/m0/s1
InChIKeyHJPSOPHQTBYEFO-JKEDJMADSA-N
XLogP3.80
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163615489) is (1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1nn(C(C)C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of (1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HJPSOPHQTBYEFO-JKEDJMADSA-N. The full InChI is InChI=1S/C21H23F4N3O3/c1-9(2)28-8-12(10(3)27-28)17-18(16-7-15(29)19(17)31-16)20(30)26-14-6-11(21(23,24)25)4-5-13(14)22/h4-6,8-9,15-19,29H,7H2,1-3H3,(H,26,30)/t15-,16+,17+,18-,19-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 441.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163615489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).