5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C24H21F2N3O6 — CID 71460969

IUPAC5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)c4ccc(OC(F)F)cc4)CC3)cc2)C(=O)N1
InChIInChI=1S/C24H21F2N3O6/c25-23(26)35-17-7-3-15(4-8-17)22(32)29-11-9-18(10-12-29)34-16-5-1-14(2-6-16)13-19-20(30)27-24(33)28-21(19)31/h1-8,13,18,23H,9-12H2,(H2,27,28,30,31,33)
InChIKeyZGNWUBFFSBCIPI-UHFFFAOYSA-N
MW485.44 g/mol
LogP2.72
Rot. Bonds6

About 5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 71460969) has the molecular formula C24H21F2N3O6 and a molecular weight of 485.44 g/mol. Its IUPAC name is 5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID71460969
Molecular FormulaC24H21F2N3O6
Molecular Weight485.44 g/mol
Exact Mass485.14
IUPAC Name5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)c4ccc(OC(F)F)cc4)CC3)cc2)C(=O)N1
InChIInChI=1S/C24H21F2N3O6/c25-23(26)35-17-7-3-15(4-8-17)22(32)29-11-9-18(10-12-29)34-16-5-1-14(2-6-16)13-19-20(30)27-24(33)28-21(19)31/h1-8,13,18,23H,9-12H2,(H2,27,28,30,31,33)
InChIKeyZGNWUBFFSBCIPI-UHFFFAOYSA-N
XLogP2.72
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 71460969) is 5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)c4ccc(OC(F)F)cc4)CC3)cc2)C(=O)N1.
What is the InChIKey of 5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZGNWUBFFSBCIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O6/c25-23(26)35-17-7-3-15(4-8-17)22(32)29-11-9-18(10-12-29)34-16-5-1-14(2-6-16)13-19-20(30)27-24(33)28-21(19)31/h1-8,13,18,23H,9-12H2,(H2,27,28,30,31,33).
What are the key properties of 5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 485.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 71460969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).