(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C25H20F2N2O2 — CID 118510745

IUPAC(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESCc1cc(C2=C(C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C25H20F2N2O2/c1-14-12-15(10-11-28-14)23-21-8-9-22(31-21)24(23)25(30)29-16-6-7-18(20(27)13-16)17-4-2-3-5-19(17)26/h2-7,10-13,21-22H,8-9H2,1H3,(H,29,30)/t21-,22-/m0/s1
InChIKeyFYSFWVKVLYWYHC-VXKWHMMOSA-N
MW418.44 g/mol
LogP5.29
Rot. Bonds4

About (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510745) has the molecular formula C25H20F2N2O2 and a molecular weight of 418.44 g/mol. Its IUPAC name is (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118510745
Molecular FormulaC25H20F2N2O2
Molecular Weight418.44 g/mol
Exact Mass418.15
IUPAC Name(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESCc1cc(C2=C(C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C25H20F2N2O2/c1-14-12-15(10-11-28-14)23-21-8-9-22(31-21)24(23)25(30)29-16-6-7-18(20(27)13-16)17-4-2-3-5-19(17)26/h2-7,10-13,21-22H,8-9H2,1H3,(H,29,30)/t21-,22-/m0/s1
InChIKeyFYSFWVKVLYWYHC-VXKWHMMOSA-N
XLogP5.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-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

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510745) is (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is Cc1cc(C2=C(C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@@H]3CC[C@@H]2O3)ccn1.
What is the InChIKey of (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is FYSFWVKVLYWYHC-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H20F2N2O2/c1-14-12-15(10-11-28-14)23-21-8-9-22(31-21)24(23)25(30)29-16-6-7-18(20(27)13-16)17-4-2-3-5-19(17)26/h2-7,10-13,21-22H,8-9H2,1H3,(H,29,30)/t21-,22-/m0/s1.
What are the key properties of (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).