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

C20H20F4N2O3 — CID 142490077

IUPAC(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
SMILESCc1cc([C@H]2[C@H]3O[C@H](C[C@H]3F)[C@@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)ccn1.[H][H]
InChIInChI=1S/C20H18F4N2O3.H2/c1-10-7-11(5-6-25-10)16-17(15-9-14(21)18(16)28-15)19(27)26-12-3-2-4-13(8-12)29-20(22,23)24;/h2-8,14-18H,9H2,1H3,(H,26,27);1H/t14-,15-,16-,17+,18+;/m1./s1
InChIKeyFGRLGYRCRWOFMI-VTVWREGFSA-N
MW412.38 g/mol
LogP4.38
Rot. Bonds4

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

(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen (PubChem CID 142490077) has the molecular formula C20H20F4N2O3 and a molecular weight of 412.38 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
PubChem CID142490077
Molecular FormulaC20H20F4N2O3
Molecular Weight412.38 g/mol
Exact Mass412.14
IUPAC Name(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
SMILESCc1cc([C@H]2[C@H]3O[C@H](C[C@H]3F)[C@@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)ccn1.[H][H]
InChIInChI=1S/C20H18F4N2O3.H2/c1-10-7-11(5-6-25-10)16-17(15-9-14(21)18(16)28-15)19(27)26-12-3-2-4-13(8-12)29-20(22,23)24;/h2-8,14-18H,9H2,1H3,(H,26,27);1H/t14-,15-,16-,17+,18+;/m1./s1
InChIKeyFGRLGYRCRWOFMI-VTVWREGFSA-N
XLogP4.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The IUPAC name of (1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen (CID 142490077) is (1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The canonical SMILES for (1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen is Cc1cc([C@H]2[C@H]3O[C@H](C[C@H]3F)[C@@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)ccn1.[H][H].
What is the InChIKey of (1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The InChIKey is FGRLGYRCRWOFMI-VTVWREGFSA-N. The full InChI is InChI=1S/C20H18F4N2O3.H2/c1-10-7-11(5-6-25-10)16-17(15-9-14(21)18(16)28-15)19(27)26-12-3-2-4-13(8-12)29-20(22,23)24;/h2-8,14-18H,9H2,1H3,(H,26,27);1H/t14-,15-,16-,17+,18+;/m1./s1.
What are the key properties of (1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen has a molecular weight of 412.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 142490077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).