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

C21H17Cl4F3N2O2 — CID 44628300

IUPACN-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H17Cl4F3N2O2/c1-2-3-18(31)29-10-12-5-4-11(6-14(12)22)17-9-20(32-30-17,21(26,27)28)13-7-15(23)19(25)16(24)8-13/h4-8H,2-3,9-10H2,1H3,(H,29,31)
InChIKeyWQJLJKLHQTUPFF-UHFFFAOYSA-N
MW528.19 g/mol
LogP7.30
Rot. Bonds6

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

N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide (PubChem CID 44628300) has the molecular formula C21H17Cl4F3N2O2 and a molecular weight of 528.19 g/mol. Its IUPAC name is N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide
PubChem CID44628300
Molecular FormulaC21H17Cl4F3N2O2
Molecular Weight528.19 g/mol
Exact Mass526.00
IUPAC NameN-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H17Cl4F3N2O2/c1-2-3-18(31)29-10-12-5-4-11(6-14(12)22)17-9-20(32-30-17,21(26,27)28)13-7-15(23)19(25)16(24)8-13/h4-8H,2-3,9-10H2,1H3,(H,29,31)
InChIKeyWQJLJKLHQTUPFF-UHFFFAOYSA-N
XLogP7.30
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.19
LogP ≤ 57.30
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-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide?
The IUPAC name of N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide (CID 44628300) is N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide.
What is the SMILES notation for N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide?
The canonical SMILES for N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide is CCCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide?
The InChIKey is WQJLJKLHQTUPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl4F3N2O2/c1-2-3-18(31)29-10-12-5-4-11(6-14(12)22)17-9-20(32-30-17,21(26,27)28)13-7-15(23)19(25)16(24)8-13/h4-8H,2-3,9-10H2,1H3,(H,29,31).
What are the key properties of N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide?
N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide has a molecular weight of 528.19 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide is sourced from PubChem (CID 44628300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).