(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

C25H20ClFN2O2 — CID 118510700

IUPAC(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
SMILESO=C(Nc1ccc(-c2ccccc2F)c(Cl)c1)[C@]12C[C@@]1(c1ccncc1)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C25H20ClFN2O2/c26-19-13-16(5-6-17(19)18-3-1-2-4-20(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
InChIKeyKJNHKYLBKZMSPT-WREZULKGSA-N
MW434.90 g/mol
LogP5.37
Rot. Bonds4

About (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

(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 (PubChem CID 118510700) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118510700
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC Name(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
SMILESO=C(Nc1ccc(-c2ccccc2F)c(Cl)c1)[C@]12C[C@@]1(c1ccncc1)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C25H20ClFN2O2/c26-19-13-16(5-6-17(19)18-3-1-2-4-20(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
InChIKeyKJNHKYLBKZMSPT-WREZULKGSA-N
XLogP5.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)pyridin-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510653
(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-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510663
(1S,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510681
(1R,2R,3S,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)pyridin-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510683
(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,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-chloro-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-chloro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 118510700) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(-c2ccccc2F)c(Cl)c1)[C@]12C[C@@]1(c1ccncc1)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is KJNHKYLBKZMSPT-WREZULKGSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c26-19-13-16(5-6-17(19)18-3-1-2-4-20(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-chloro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(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 has a molecular weight of 434.90 g/mol, XLogP of 5.37, 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-chloro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 118510700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).