4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C20H15F5N2O3 — CID 162711385

IUPAC4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)C12CC1(c1ccnc(F)c1)C1OC2CC1O
InChIInChI=1S/C20H15F5N2O3/c21-11-2-1-10(20(23,24)25)5-12(11)27-17(29)19-8-18(19,9-3-4-26-15(22)6-9)16-13(28)7-14(19)30-16/h1-6,13-14,16,28H,7-8H2,(H,27,29)
InChIKeyRINWYVRPSRQCHK-UHFFFAOYSA-N
MW426.34 g/mol
LogP3.18
Rot. Bonds3

About 4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711385) has the molecular formula C20H15F5N2O3 and a molecular weight of 426.34 g/mol. Its IUPAC name is 4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711385
Molecular FormulaC20H15F5N2O3
Molecular Weight426.34 g/mol
Exact Mass426.10
IUPAC Name4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)C12CC1(c1ccnc(F)c1)C1OC2CC1O
InChIInChI=1S/C20H15F5N2O3/c21-11-2-1-10(20(23,24)25)5-12(11)27-17(29)19-8-18(19,9-3-4-26-15(22)6-9)16-13(28)7-14(19)30-16/h1-6,13-14,16,28H,7-8H2,(H,27,29)
InChIKeyRINWYVRPSRQCHK-UHFFFAOYSA-N
XLogP3.18
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 163672235
(1R,2R,4S,5S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 118510656
N-[3-fluoro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 123262722
(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
N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357675
(1S,5R,6S,7S)-3-methyl-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen
CID 142489988
6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide
CID 142489999
(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
CID 142490014
(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methylpyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490015
5-hydroxy-3-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490025
(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 hydrogen
CID 142490070
(1R,2S,3S,4R,5R)-5-fluoro-3-(2-methylpyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490071

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of 4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711385) is 4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1F)C12CC1(c1ccnc(F)c1)C1OC2CC1O.
What is the InChIKey of 4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is RINWYVRPSRQCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N2O3/c21-11-2-1-10(20(23,24)25)5-12(11)27-17(29)19-8-18(19,9-3-4-26-15(22)6-9)16-13(28)7-14(19)30-16/h1-6,13-14,16,28H,7-8H2,(H,27,29).
What are the key properties of 4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 426.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-pyridinyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).