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

C18H12Cl3F3N2O3 — CID 25015159

IUPACmethyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C18H12Cl3F3N2O3/c1-28-16(27)25-14-4-9(2-3-13(14)21)15-8-17(29-26-15,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3,(H,25,27)
InChIKeyALFABNLDDUARNF-UHFFFAOYSA-N
MW467.66 g/mol
LogP6.41
Rot. Bonds3

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

methyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate (PubChem CID 25015159) has the molecular formula C18H12Cl3F3N2O3 and a molecular weight of 467.66 g/mol. Its IUPAC name is methyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate
PubChem CID25015159
Molecular FormulaC18H12Cl3F3N2O3
Molecular Weight467.66 g/mol
Exact Mass465.99
IUPAC Namemethyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C18H12Cl3F3N2O3/c1-28-16(27)25-14-4-9(2-3-13(14)21)15-8-17(29-26-15,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3,(H,25,27)
InChIKeyALFABNLDDUARNF-UHFFFAOYSA-N
XLogP6.41
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate?
The IUPAC name of methyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate (CID 25015159) is methyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate is COC(=O)Nc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl.
What is the InChIKey of methyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate?
The InChIKey is ALFABNLDDUARNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3F3N2O3/c1-28-16(27)25-14-4-9(2-3-13(14)21)15-8-17(29-26-15,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3,(H,25,27).
What are the key properties of methyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate?
methyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate has a molecular weight of 467.66 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 25015159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).