tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate

C22H22BrClF2N2O4 — CID 166771269

IUPACtert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)c(Cl)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C22H22BrClF2N2O4/c1-5-14(28-21(31)32-22(2,3)4)20(30)27-15-10-9-11(23)18(24)17(15)19(29)16-12(25)7-6-8-13(16)26/h6-10,14H,5H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyLWROGRUQIQMISW-UHFFFAOYSA-N
MW531.78 g/mol
LogP5.85
Rot. Bonds6

About tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate (PubChem CID 166771269) has the molecular formula C22H22BrClF2N2O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate
PubChem CID166771269
Molecular FormulaC22H22BrClF2N2O4
Molecular Weight531.78 g/mol
Exact Mass530.04
IUPAC Nametert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)c(Cl)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C22H22BrClF2N2O4/c1-5-14(28-21(31)32-22(2,3)4)20(30)27-15-10-9-11(23)18(24)17(15)19(29)16-12(25)7-6-8-13(16)26/h6-10,14H,5H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyLWROGRUQIQMISW-UHFFFAOYSA-N
XLogP5.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate
CID 162469182
2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123934572
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
CID 123620758
tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
CID 162469173
(2R)-2-amino-N-[4-bromo-3-chloro-2-(2-fluorobenzoyl)phenyl]propanamide
CID 175824473
tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate
CID 142482231
tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 77456075
tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate (CID 166771269) is tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)c(Cl)c1C(=O)c1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate?
The InChIKey is LWROGRUQIQMISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClF2N2O4/c1-5-14(28-21(31)32-22(2,3)4)20(30)27-15-10-9-11(23)18(24)17(15)19(29)16-12(25)7-6-8-13(16)26/h6-10,14H,5H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate has a molecular weight of 531.78 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166771269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).