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

C20H20F4N2O2 — CID 142490072

IUPAC(1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)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(C(F)(F)F)c2)ccn1.[H][H]
InChIInChI=1S/C20H18F4N2O2.H2/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);1H/t14-,15+,16+,17-,18-;/m0./s1
InChIKeyABXUSRXKZXDWHD-XAFWRRAASA-N
MW396.38 g/mol
LogP4.50
Rot. Bonds3

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

(1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen (PubChem CID 142490072) has the molecular formula C20H20F4N2O2 and a molecular weight of 396.38 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
PubChem CID142490072
Molecular FormulaC20H20F4N2O2
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name(1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)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(C(F)(F)F)c2)ccn1.[H][H]
InChIInChI=1S/C20H18F4N2O2.H2/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);1H/t14-,15+,16+,17-,18-;/m0./s1
InChIKeyABXUSRXKZXDWHD-XAFWRRAASA-N
XLogP4.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-hydroxy-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490096
(1S,2S,4R,5R,6S,7S)-7-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408710
(1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 163728798
(1S,2R,3S,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922432
(1R,2S,3S,4R,5S)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 159292561
(1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408658
N-(4,5-dichloro-2-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153257183
(1R,2S,3R,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719670
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357674
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557826
3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
(1S,2S,4S,5S)-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 6922380

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The IUPAC name of (1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen (CID 142490072) is (1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The canonical SMILES for (1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)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(C(F)(F)F)c2)ccn1.[H][H].
What is the InChIKey of (1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The InChIKey is ABXUSRXKZXDWHD-XAFWRRAASA-N. The full InChI is InChI=1S/C20H18F4N2O2.H2/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);1H/t14-,15+,16+,17-,18-;/m0./s1.
What are the key properties of (1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
(1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen has a molecular weight of 396.38 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 142490072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).