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

C19H15Cl2F3N2O3 — CID 25182666

IUPACmethyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H15Cl2F3N2O3/c1-28-17(27)25-10-11-2-4-12(5-3-11)16-9-18(29-26-16,19(22,23)24)13-6-14(20)8-15(21)7-13/h2-8H,9-10H2,1H3,(H,25,27)
InChIKeyPRSFMTNQDFSIKI-UHFFFAOYSA-N
MW447.24 g/mol
LogP5.43
Rot. Bonds4

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

methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate (PubChem CID 25182666) has the molecular formula C19H15Cl2F3N2O3 and a molecular weight of 447.24 g/mol. Its IUPAC name is methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate
PubChem CID25182666
Molecular FormulaC19H15Cl2F3N2O3
Molecular Weight447.24 g/mol
Exact Mass446.04
IUPAC Namemethyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H15Cl2F3N2O3/c1-28-17(27)25-10-11-2-4-12(5-3-11)16-9-18(29-26-16,19(22,23)24)13-6-14(20)8-15(21)7-13/h2-8H,9-10H2,1H3,(H,25,27)
InChIKeyPRSFMTNQDFSIKI-UHFFFAOYSA-N
XLogP5.43
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.24
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate (CID 25182666) is methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate is COC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
The InChIKey is PRSFMTNQDFSIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O3/c1-28-17(27)25-10-11-2-4-12(5-3-11)16-9-18(29-26-16,19(22,23)24)13-6-14(20)8-15(21)7-13/h2-8H,9-10H2,1H3,(H,25,27).
What are the key properties of methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate has a molecular weight of 447.24 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 25182666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).