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

C25H17F5N2O2 — CID 118510624

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

(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510624) has the molecular formula C25H17F5N2O2 and a molecular weight of 472.41 g/mol. Its IUPAC name is (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
• PubChem CID: 118510624
• Molecular Formula: C25H17F5N2O2
• Molecular Weight: 472.41 g/mol
• Exact Mass: 472.12
• IUPAC Name: (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2
• InChI: InChI=1S/C25H17F5N2O2/c26-16-5-2-1-4-14(16)15-9-8-13(12-17(15)27)31-24(33)23-20-11-10-19(34-20)22(23)18-6-3-7-21(32-18)25(28,29)30/h1-9,12,19-20H,10-11H2,(H,31,33)/t19-,20+/m0/s1
• InChIKey: FKRJKJALIGJODQ-VQTJNVASSA-N
• XLogP: 6.00
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.41
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?

The IUPAC name of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510624) is (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

What is the SMILES notation for (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?

The canonical SMILES for (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2.

What is the InChIKey of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?

The InChIKey is FKRJKJALIGJODQ-VQTJNVASSA-N. The full InChI is InChI=1S/C25H17F5N2O2/c26-16-5-2-1-4-14(16)15-9-8-13(12-17(15)27)31-24(33)23-20-11-10-19(34-20)22(23)18-6-3-7-21(32-18)25(28,29)30/h1-9,12,19-20H,10-11H2,(H,31,33)/t19-,20+/m0/s1.

What are the key properties of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?

(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 472.41 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).