1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid

C29H32F3N3O5 — CID 46909290

IUPAC1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid
SMILESCC(C(C(=O)NCCCCC1(C(=O)O)CC1)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F
InChIInChI=1S/C29H32F3N3O5/c1-19(29(30,31)32)24(25(37)33-16-6-5-13-28(14-15-28)27(38)39)21-11-9-20(10-12-21)17-35-23(36)18-40-26(34-35)22-7-3-2-4-8-22/h2-4,7-12,19,24H,5-6,13-18H2,1H3,(H,33,37)(H,38,39)
InChIKeyQNBOXIQDWMQITC-UHFFFAOYSA-N
MW559.59 g/mol
LogP4.84
Rot. Bonds12

About 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid

1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid (PubChem CID 46909290) has the molecular formula C29H32F3N3O5 and a molecular weight of 559.59 g/mol. Its IUPAC name is 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid
PubChem CID46909290
Molecular FormulaC29H32F3N3O5
Molecular Weight559.59 g/mol
Exact Mass559.23
IUPAC Name1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid
SMILESCC(C(C(=O)NCCCCC1(C(=O)O)CC1)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F
InChIInChI=1S/C29H32F3N3O5/c1-19(29(30,31)32)24(25(37)33-16-6-5-13-28(14-15-28)27(38)39)21-11-9-20(10-12-21)17-35-23(36)18-40-26(34-35)22-7-3-2-4-8-22/h2-4,7-12,19,24H,5-6,13-18H2,1H3,(H,33,37)(H,38,39)
InChIKeyQNBOXIQDWMQITC-UHFFFAOYSA-N
XLogP4.84
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid (CID 46909290) is 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid is CC(C(C(=O)NCCCCC1(C(=O)O)CC1)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid?
The InChIKey is QNBOXIQDWMQITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O5/c1-19(29(30,31)32)24(25(37)33-16-6-5-13-28(14-15-28)27(38)39)21-11-9-20(10-12-21)17-35-23(36)18-40-26(34-35)22-7-3-2-4-8-22/h2-4,7-12,19,24H,5-6,13-18H2,1H3,(H,33,37)(H,38,39).
What are the key properties of 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid?
1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid has a molecular weight of 559.59 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 46909290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).