N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide

C20H15Cl3F4N2O2 — CID 53476975

IUPACN-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C20H15Cl3F4N2O2/c1-2-17(30)28-9-11-5-10(3-4-15(11)24)16-8-19(31-29-16,20(25,26)27)12-6-13(21)18(23)14(22)7-12/h3-7H,2,8-9H2,1H3,(H,28,30)
InChIKeyHXVWJCOCRMLEGX-UHFFFAOYSA-N
MW497.70 g/mol
LogP6.39
Rot. Bonds5

About N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide

N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide (PubChem CID 53476975) has the molecular formula C20H15Cl3F4N2O2 and a molecular weight of 497.70 g/mol. Its IUPAC name is N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
PubChem CID53476975
Molecular FormulaC20H15Cl3F4N2O2
Molecular Weight497.70 g/mol
Exact Mass496.01
IUPAC NameN-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C20H15Cl3F4N2O2/c1-2-17(30)28-9-11-5-10(3-4-15(11)24)16-8-19(31-29-16,20(25,26)27)12-6-13(21)18(23)14(22)7-12/h3-7H,2,8-9H2,1H3,(H,28,30)
InChIKeyHXVWJCOCRMLEGX-UHFFFAOYSA-N
XLogP6.39
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide (CID 53476975) is N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide is CCC(=O)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide?
The InChIKey is HXVWJCOCRMLEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3F4N2O2/c1-2-17(30)28-9-11-5-10(3-4-15(11)24)16-8-19(31-29-16,20(25,26)27)12-6-13(21)18(23)14(22)7-12/h3-7H,2,8-9H2,1H3,(H,28,30).
What are the key properties of N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide?
N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide has a molecular weight of 497.70 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 53476975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).