N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C25H20ClFN2O2 — CID 123825286

IUPACN-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2Cl)c(F)c1)C12CC1(c1ccncc1)C1CCC2O1
InChIInChI=1S/C25H20ClFN2O2/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)
InChIKeyWKRVZSNZVQKQRZ-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.37
Rot. Bonds4

About N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 123825286) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID123825286
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC NameN-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2Cl)c(F)c1)C12CC1(c1ccncc1)C1CCC2O1
InChIInChI=1S/C25H20ClFN2O2/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)
InChIKeyWKRVZSNZVQKQRZ-UHFFFAOYSA-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

Analyze N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-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 N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 123825286) is N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is O=C(Nc1ccc(-c2ccccc2Cl)c(F)c1)C12CC1(c1ccncc1)C1CCC2O1.
What is the InChIKey of N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is WKRVZSNZVQKQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/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).
What are the key properties of N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
N-[4-(2-chlorophenyl)-3-fluorophenyl]-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 N-[4-(2-chlorophenyl)-3-fluorophenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 123825286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).