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

C22H19Cl4F3N2O3 — CID 87399941

IUPACtert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cl)Cc1cccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C22H19Cl4F3N2O3/c1-20(2,3)33-19(32)31(26)11-12-5-4-6-13(7-12)17-10-21(34-30-17,22(27,28)29)14-8-15(23)18(25)16(24)9-14/h4-9H,10-11H2,1-3H3
InChIKeyUHSNZZALPFXWAA-UHFFFAOYSA-N
MW558.21 g/mol
LogP8.12
Rot. Bonds4

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

tert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate (PubChem CID 87399941) has the molecular formula C22H19Cl4F3N2O3 and a molecular weight of 558.21 g/mol. Its IUPAC name is tert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate
PubChem CID87399941
Molecular FormulaC22H19Cl4F3N2O3
Molecular Weight558.21 g/mol
Exact Mass556.01
IUPAC Nametert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cl)Cc1cccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C22H19Cl4F3N2O3/c1-20(2,3)33-19(32)31(26)11-12-5-4-6-13(7-12)17-10-21(34-30-17,22(27,28)29)14-8-15(23)18(25)16(24)9-14/h4-9H,10-11H2,1-3H3
InChIKeyUHSNZZALPFXWAA-UHFFFAOYSA-N
XLogP8.12
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.21
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 141356805
methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate
CID 86654471
N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide
CID 67256933
tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate
CID 126721259
1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
CID 56650293
methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate
CID 86707795
tert-butyl N-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate
CID 126721141
[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468251
[3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate
CID 174732464
tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate
CID 71680482
tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate
CID 86715968
tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 67246689

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate (CID 87399941) is tert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cl)Cc1cccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c1.
What is the InChIKey of tert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
The InChIKey is UHSNZZALPFXWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl4F3N2O3/c1-20(2,3)33-19(32)31(26)11-12-5-4-6-13(7-12)17-10-21(34-30-17,22(27,28)29)14-8-15(23)18(25)16(24)9-14/h4-9H,10-11H2,1-3H3.
What are the key properties of tert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
tert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate has a molecular weight of 558.21 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-chloro-N-[[3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 87399941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).