N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide

C22H17F3N4O4 — CID 73265214

IUPACN-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(NC(=O)c3ccno3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O4/c1-3-19(30)27-15-9-14(22(23,24)25)10-16(11-15)28-20(31)13-5-4-12(2)17(8-13)29-21(32)18-6-7-26-33-18/h3-11H,1H2,2H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyUASQUKUDXJFTCO-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.63
Rot. Bonds6

About N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide

N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 73265214) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide
PubChem CID73265214
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC NameN-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(NC(=O)c3ccno3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O4/c1-3-19(30)27-15-9-14(22(23,24)25)10-16(11-15)28-20(31)13-5-4-12(2)17(8-13)29-21(32)18-6-7-26-33-18/h3-11H,1H2,2H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyUASQUKUDXJFTCO-UHFFFAOYSA-N
XLogP4.63
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide (CID 73265214) is N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(NC(=O)c3ccno3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is UASQUKUDXJFTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-3-19(30)27-15-9-14(22(23,24)25)10-16(11-15)28-20(31)13-5-4-12(2)17(8-13)29-21(32)18-6-7-26-33-18/h3-11H,1H2,2H3,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide?
N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[3-(prop-2-enoylamino)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 73265214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).