5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one

C21H12F8N2O3 — CID 162131313

About 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one

5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 162131313) has the molecular formula C21H12F8N2O3 and a molecular weight of 492.32 g/mol. Its IUPAC name is 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one
• PubChem CID: 162131313
• Molecular Formula: C21H12F8N2O3
• Molecular Weight: 492.32 g/mol
• Exact Mass: 492.07
• IUPAC Name: 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one
• SMILES: O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1c[nH]c(=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H12F8N2O3/c22-14-2-1-5-30-18(14)12(10-3-4-17(15(23)7-10)34-21(27,28)29)8-16(32)11-6-13(20(24,25)26)19(33)31-9-11/h1-7,9,12H,8H2,(H,31,33)/t12-/m0/s1
• InChIKey: ZIRWEFIELDPSKM-LBPRGKRZSA-N
• XLogP: 5.37
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.32
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one?

The IUPAC name of 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one (CID 162131313) is 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one.

What is the SMILES notation for 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one?

The canonical SMILES for 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one is O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1c[nH]c(=O)c(C(F)(F)F)c1.

What is the InChIKey of 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one?

The InChIKey is ZIRWEFIELDPSKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H12F8N2O3/c22-14-2-1-5-30-18(14)12(10-3-4-17(15(23)7-10)34-21(27,28)29)8-16(32)11-6-13(20(24,25)26)19(33)31-9-11/h1-7,9,12H,8H2,(H,31,33)/t12-/m0/s1.

What are the key properties of 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one?

5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 492.32 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 162131313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).