(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

C25H20F2N2O2 — CID 118510656

IUPAC(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
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)[C@]12C[C@@]1(c1ccncc1)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C25H20F2N2O2/c26-19-4-2-1-3-17(19)18-6-5-16(13-20(18)27)29-23(30)25-14-24(25,15-9-11-28-12-10-15)21-7-8-22(25)31-21/h1-6,9-13,21-22H,7-8,14H2,(H,29,30)/t21-,22+,24+,25+/m0/s1
InChIKeyJCYXMWKTKSNTRF-WREZULKGSA-N
MW418.44 g/mol
LogP4.85
Rot. Bonds4

About (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

(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 (PubChem CID 118510656) has the molecular formula C25H20F2N2O2 and a molecular weight of 418.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118510656
Molecular FormulaC25H20F2N2O2
Molecular Weight418.44 g/mol
Exact Mass418.15
IUPAC Name(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
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)[C@]12C[C@@]1(c1ccncc1)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C25H20F2N2O2/c26-19-4-2-1-3-17(19)18-6-5-16(13-20(18)27)29-23(30)25-14-24(25,15-9-11-28-12-10-15)21-7-8-22(25)31-21/h1-6,9-13,21-22H,7-8,14H2,(H,29,30)/t21-,22+,24+,25+/m0/s1
InChIKeyJCYXMWKTKSNTRF-WREZULKGSA-N
XLogP4.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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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,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510610
(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
(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510638
(1R,2R,3R,4S)-N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510641
(1R,2S,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510649
(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510659
(1R,2R,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510663
(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510690
(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,2R,4S,5S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 118510700
(1R,2R,3S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510702

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(-c2ccccc2F)c(F)c1)[C@]12C[C@@]1(c1ccncc1)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is JCYXMWKTKSNTRF-WREZULKGSA-N. The full InChI is InChI=1S/C25H20F2N2O2/c26-19-4-2-1-3-17(19)18-6-5-16(13-20(18)27)29-23(30)25-14-24(25,15-9-11-28-12-10-15)21-7-8-22(25)31-21/h1-6,9-13,21-22H,7-8,14H2,(H,29,30)/t21-,22+,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.44 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118510656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).