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

C19H16F4N2O3 — CID 163672235

IUPAC(1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H](c2ccnc(F)c2)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C19H16F4N2O3/c20-14-6-9(4-5-24-14)15-16(13-8-12(26)17(15)28-13)18(27)25-11-3-1-2-10(7-11)19(21,22)23/h1-7,12-13,15-17,26H,8H2,(H,25,27)/t12-,13+,15+,16-,17-/m0/s1
InChIKeyJDOHXCDSNQROKQ-DRBLLZIRSA-N
MW396.34 g/mol
LogP3.11
Rot. Bonds3

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

(1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163672235) has the molecular formula C19H16F4N2O3 and a molecular weight of 396.34 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163672235
Molecular FormulaC19H16F4N2O3
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Name(1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H](c2ccnc(F)c2)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C19H16F4N2O3/c20-14-6-9(4-5-24-14)15-16(13-8-12(26)17(15)28-13)18(27)25-11-3-1-2-10(7-11)19(21,22)23/h1-7,12-13,15-17,26H,8H2,(H,25,27)/t12-,13+,15+,16-,17-/m0/s1
InChIKeyJDOHXCDSNQROKQ-DRBLLZIRSA-N
XLogP3.11
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2S,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510625
(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
(1R,2R,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510692
(1R,2S,3R,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510726
(1R,2R,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510730
(1R,2S,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510732
(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510758
N-[3-fluoro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 123262722
(1S,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 130360041
(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
N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793421

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (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) is (1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H](c2ccnc(F)c2)[C@H]2O[C@@H]1C[C@@H]2O.
What is the InChIKey of (1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JDOHXCDSNQROKQ-DRBLLZIRSA-N. The full InChI is InChI=1S/C19H16F4N2O3/c20-14-6-9(4-5-24-14)15-16(13-8-12(26)17(15)28-13)18(27)25-11-3-1-2-10(7-11)19(21,22)23/h1-7,12-13,15-17,26H,8H2,(H,25,27)/t12-,13+,15+,16-,17-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 396.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163672235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).