[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

C26H29F3N2O8 — CID 144995912

About [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 144995912) has the molecular formula C26H29F3N2O8 and a molecular weight of 554.52 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• PubChem CID: 144995912
• Molecular Formula: C26H29F3N2O8
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.19
• IUPAC Name: [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• SMILES: COc1ccnc(C(=O)N[C@H]2COCC(Cc3ccc(C(F)(F)F)cc3)CC(C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C26H29F3N2O8/c1-15-10-18(11-17-4-6-19(7-5-17)26(27,28)29)12-36-13-20(25(34)39-15)31-24(33)22-23(38-14-37-16(2)32)21(35-3)8-9-30-22/h4-9,15,18,20H,10-14H2,1-3H3,(H,31,33)/t15?,18?,20-/m0/s1
• InChIKey: QNIBSPWHULNEMZ-UPQHMETBSA-N
• XLogP: 3.32
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (CID 144995912) is [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)N[C@H]2COCC(Cc3ccc(C(F)(F)F)cc3)CC(C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The InChIKey is QNIBSPWHULNEMZ-UPQHMETBSA-N. The full InChI is InChI=1S/C26H29F3N2O8/c1-15-10-18(11-17-4-6-19(7-5-17)26(27,28)29)12-36-13-20(25(34)39-15)31-24(33)22-23(38-14-37-16(2)32)21(35-3)8-9-30-22/h4-9,15,18,20H,10-14H2,1-3H3,(H,31,33)/t15?,18?,20-/m0/s1.

What are the key properties of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 554.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 144995912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).