(1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C24H16Cl2F2N2O2 — CID 118510699

IUPAC(1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2cc(Cl)nc(Cl)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H16Cl2F2N2O2/c25-20-9-12(10-21(26)30-20)22-18-7-8-19(32-18)23(22)24(31)29-13-5-6-15(17(28)11-13)14-3-1-2-4-16(14)27/h1-6,9-11,18-19H,7-8H2,(H,29,31)/t18-,19+/m0/s1
InChIKeyONALPBKLVFFWJT-RBUKOAKNSA-N
MW473.31 g/mol
LogP6.29
Rot. Bonds4

About (1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510699) has the molecular formula C24H16Cl2F2N2O2 and a molecular weight of 473.31 g/mol. Its IUPAC name is (1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118510699
Molecular FormulaC24H16Cl2F2N2O2
Molecular Weight473.31 g/mol
Exact Mass472.06
IUPAC Name(1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2cc(Cl)nc(Cl)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H16Cl2F2N2O2/c25-20-9-12(10-21(26)30-20)22-18-7-8-19(32-18)23(22)24(31)29-13-5-6-15(17(28)11-13)14-3-1-2-4-16(14)27/h1-6,9-11,18-19H,7-8H2,(H,29,31)/t18-,19+/m0/s1
InChIKeyONALPBKLVFFWJT-RBUKOAKNSA-N
XLogP6.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510699) is (1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2cc(Cl)nc(Cl)c2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is ONALPBKLVFFWJT-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H16Cl2F2N2O2/c25-20-9-12(10-21(26)30-20)22-18-7-8-19(32-18)23(22)24(31)29-13-5-6-15(17(28)11-13)14-3-1-2-4-16(14)27/h1-6,9-11,18-19H,7-8H2,(H,29,31)/t18-,19+/m0/s1.
What are the key properties of (1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 473.31 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-(2,6-dichloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).