1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone

C26H18ClF6N3O3 — CID 158450468

About 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone

1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone (PubChem CID 158450468) has the molecular formula C26H18ClF6N3O3 and a molecular weight of 569.89 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone
• PubChem CID: 158450468
• Molecular Formula: C26H18ClF6N3O3
• Molecular Weight: 569.89 g/mol
• Exact Mass: 569.09
• IUPAC Name: 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone
• SMILES: O=C(CC1=N[C@](c2nc(CC(=O)c3ccc(Cl)cn3)ccc2F)(C(F)F)C[C@@H](C(F)(F)F)O1)c1ccccc1
• InChI: InChI=1S/C26H18ClF6N3O3/c27-15-6-9-18(34-13-15)20(38)10-16-7-8-17(28)23(35-16)25(24(29)30)12-21(26(31,32)33)39-22(36-25)11-19(37)14-4-2-1-3-5-14/h1-9,13,21,24H,10-12H2/t21-,25+/m0/s1
• InChIKey: NLLYVWLGNRRYIZ-SQJMNOBHSA-N
• XLogP: 6.18
• TPSA: 81.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.89
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone?

The IUPAC name of 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone (CID 158450468) is 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone.

What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone?

The canonical SMILES for 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone is O=C(CC1=N[C@](c2nc(CC(=O)c3ccc(Cl)cn3)ccc2F)(C(F)F)C[C@@H](C(F)(F)F)O1)c1ccccc1.

What is the InChIKey of 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone?

The InChIKey is NLLYVWLGNRRYIZ-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H18ClF6N3O3/c27-15-6-9-18(34-13-15)20(38)10-16-7-8-17(28)23(35-16)25(24(29)30)12-21(26(31,32)33)39-22(36-25)11-19(37)14-4-2-1-3-5-14/h1-9,13,21,24H,10-12H2/t21-,25+/m0/s1.

What are the key properties of 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone?

1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 569.89 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 158450468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).