ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate

C24H24F3N3O5 — CID 11576806

IUPACethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2NC1=O
InChIInChI=1S/C24H24F3N3O5/c1-3-34-23(33)24(2)22(32)29-18-10-14(4-5-19(18)35-24)28-21(31)13-6-8-30(9-7-13)15-11-16(25)20(27)17(26)12-15/h4-5,10-13H,3,6-9H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyCYBXWNVHDIVVDR-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.61
Rot. Bonds5

About ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate

ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 11576806) has the molecular formula C24H24F3N3O5 and a molecular weight of 491.47 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate
PubChem CID11576806
Molecular FormulaC24H24F3N3O5
Molecular Weight491.47 g/mol
Exact Mass491.17
IUPAC Nameethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2NC1=O
InChIInChI=1S/C24H24F3N3O5/c1-3-34-23(33)24(2)22(32)29-18-10-14(4-5-19(18)35-24)28-21(31)13-6-8-30(9-7-13)15-11-16(25)20(27)17(26)12-15/h4-5,10-13H,3,6-9H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyCYBXWNVHDIVVDR-UHFFFAOYSA-N
XLogP3.61
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate (CID 11576806) is ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)Oc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2NC1=O.
What is the InChIKey of ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is CYBXWNVHDIVVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O5/c1-3-34-23(33)24(2)22(32)29-18-10-14(4-5-19(18)35-24)28-21(31)13-6-8-30(9-7-13)15-11-16(25)20(27)17(26)12-15/h4-5,10-13H,3,6-9H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate?
ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 11576806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).