(1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C24H18ClF3N2O2 — CID 118510707

About (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510707) has the molecular formula C24H18ClF3N2O2 and a molecular weight of 458.87 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 118510707
• Molecular Formula: C24H18ClF3N2O2
• Molecular Weight: 458.87 g/mol
• Exact Mass: 458.10
• IUPAC Name: (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccccc2F)c(F)c1)[C@@H]1[C@H](c2ccnc(F)c2Cl)[C@@H]2CC[C@H]1O2
• InChI: InChI=1S/C24H18ClF3N2O2/c25-22-15(9-10-29-23(22)28)20-18-7-8-19(32-18)21(20)24(31)30-12-5-6-14(17(27)11-12)13-3-1-2-4-16(13)26/h1-6,9-11,18-21H,7-8H2,(H,30,31)/t18-,19+,20+,21-/m0/s1
• InChIKey: KPLOPVKRBXYRPR-BQJUDKOJSA-N
• XLogP: 5.72
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.87
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510707) is (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(-c2ccccc2F)c(F)c1)[C@@H]1[C@H](c2ccnc(F)c2Cl)[C@@H]2CC[C@H]1O2.

What is the InChIKey of (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is KPLOPVKRBXYRPR-BQJUDKOJSA-N. The full InChI is InChI=1S/C24H18ClF3N2O2/c25-22-15(9-10-29-23(22)28)20-18-7-8-19(32-18)21(20)24(31)30-12-5-6-14(17(27)11-12)13-3-1-2-4-16(13)26/h1-6,9-11,18-21H,7-8H2,(H,30,31)/t18-,19+,20+,21-/m0/s1.

What are the key properties of (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

(1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 458.87 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,4S)-3-(3-chloro-2-fluoro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).