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

C25H20ClFN2O2 — CID 123985335

IUPACN-[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)C12CC1(c1ccncc1)C1CCC2O1
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)
InChIKeyKJNHKYLBKZMSPT-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.37
Rot. Bonds4

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

N-[3-chloro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 123985335) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is N-[3-chloro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID123985335
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC NameN-[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)C12CC1(c1ccncc1)C1CCC2O1
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)
InChIKeyKJNHKYLBKZMSPT-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

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Frequently Asked Questions

What is the IUPAC name of 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 N-[3-chloro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 123985335) is 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 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 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)C12CC1(c1ccncc1)C1CCC2O1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of N-[3-chloro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
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 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 123985335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).