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

C19H19F4N3O3 — CID 163532243

IUPAC(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H19F4N3O3/c1-8-10(7-26(2)25-8)15-16(14-6-13(27)17(15)29-14)18(28)24-9-3-4-12(20)11(5-9)19(21,22)23/h3-5,7,13-17,27H,6H2,1-2H3,(H,24,28)/t13-,14+,15+,16-,17-/m0/s1
InChIKeyDTYMYSHUNNCPMY-BIVLZKPYSA-N
MW413.37 g/mol
LogP2.76
Rot. Bonds3

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

(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163532243) has the molecular formula C19H19F4N3O3 and a molecular weight of 413.37 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163532243
Molecular FormulaC19H19F4N3O3
Molecular Weight413.37 g/mol
Exact Mass413.14
IUPAC Name(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H19F4N3O3/c1-8-10(7-26(2)25-8)15-16(14-6-13(27)17(15)29-14)18(28)24-9-3-4-12(20)11(5-9)19(21,22)23/h3-5,7,13-17,27H,6H2,1-2H3,(H,24,28)/t13-,14+,15+,16-,17-/m0/s1
InChIKeyDTYMYSHUNNCPMY-BIVLZKPYSA-N
XLogP2.76
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163532243) is (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1nn(C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DTYMYSHUNNCPMY-BIVLZKPYSA-N. The full InChI is InChI=1S/C19H19F4N3O3/c1-8-10(7-26(2)25-8)15-16(14-6-13(27)17(15)29-14)18(28)24-9-3-4-12(20)11(5-9)19(21,22)23/h3-5,7,13-17,27H,6H2,1-2H3,(H,24,28)/t13-,14+,15+,16-,17-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 413.37 g/mol, XLogP of 2.76, 3 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)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163532243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).