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

C20H18F4N2O2 — CID 142490071

IUPAC(1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc([C@H]2[C@H]3O[C@H](C[C@H]3F)[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C20H18F4N2O2/c1-10-7-11(5-6-25-10)16-17(15-9-14(21)18(16)28-15)19(27)26-13-4-2-3-12(8-13)20(22,23)24/h2-8,14-18H,9H2,1H3,(H,26,27)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyXPUPQQCLEDUXKE-ZKXLYKBJSA-N
MW394.37 g/mol
LogP4.26
Rot. Bonds3

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

(1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 142490071) has the molecular formula C20H18F4N2O2 and a molecular weight of 394.37 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID142490071
Molecular FormulaC20H18F4N2O2
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name(1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc([C@H]2[C@H]3O[C@H](C[C@H]3F)[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C20H18F4N2O2/c1-10-7-11(5-6-25-10)16-17(15-9-14(21)18(16)28-15)19(27)26-13-4-2-3-12(8-13)20(22,23)24/h2-8,14-18H,9H2,1H3,(H,26,27)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyXPUPQQCLEDUXKE-ZKXLYKBJSA-N
XLogP4.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 142490071) is (1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc([C@H]2[C@H]3O[C@H](C[C@H]3F)[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of (1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XPUPQQCLEDUXKE-ZKXLYKBJSA-N. The full InChI is InChI=1S/C20H18F4N2O2/c1-10-7-11(5-6-25-10)16-17(15-9-14(21)18(16)28-15)19(27)26-13-4-2-3-12(8-13)20(22,23)24/h2-8,14-18H,9H2,1H3,(H,26,27)/t14-,15-,16-,17-,18+/m1/s1.
What are the key properties of (1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 394.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 142490071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).