(4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C24H17F3N2O2 — CID 118518807

IUPAC(4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccncc2F)[C@@H]2CCC1O2
InChIInChI=1S/C24H17F3N2O2/c25-17-4-2-1-3-14(17)15-6-5-13(11-18(15)26)29-24(30)23-21-8-7-20(31-21)22(23)16-9-10-28-12-19(16)27/h1-6,9-12,20-21H,7-8H2,(H,29,30)/t20-,21?/m0/s1
InChIKeyWOPODWXSHBSTNZ-BGERDNNASA-N
MW422.41 g/mol
LogP5.12
Rot. Bonds4

About (4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118518807) has the molecular formula C24H17F3N2O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is (4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118518807
Molecular FormulaC24H17F3N2O2
Molecular Weight422.41 g/mol
Exact Mass422.12
IUPAC Name(4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccncc2F)[C@@H]2CCC1O2
InChIInChI=1S/C24H17F3N2O2/c25-17-4-2-1-3-14(17)15-6-5-13(11-18(15)26)29-24(30)23-21-8-7-20(31-21)22(23)16-9-10-28-12-19(16)27/h1-6,9-12,20-21H,7-8H2,(H,29,30)/t20-,21?/m0/s1
InChIKeyWOPODWXSHBSTNZ-BGERDNNASA-N
XLogP5.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 46255528
3-Methyl-2-oxo-N-{4-[(pyridin-4-YL)methyl]phenyl}-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 46276226
[1-(2-Fluorophenyl)-2-oxo-2-(4-pyridin-4-ylanilino)ethyl] carbamate
CID 91610453
(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,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)pyridin-2-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510624
(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,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
(1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510652
(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
methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 118510657
ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
CID 118510658

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118518807) is (4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccncc2F)[C@@H]2CCC1O2.
What is the InChIKey of (4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is WOPODWXSHBSTNZ-BGERDNNASA-N. The full InChI is InChI=1S/C24H17F3N2O2/c25-17-4-2-1-3-14(17)15-6-5-13(11-18(15)26)29-24(30)23-21-8-7-20(31-21)22(23)16-9-10-28-12-19(16)27/h1-6,9-12,20-21H,7-8H2,(H,29,30)/t20-,21?/m0/s1.
What are the key properties of (4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118518807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).