tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate

C19H23Cl3F2N2O4 — CID 58696353

IUPACtert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate
SMILESCN(CC(CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)C(F)(F)Cl
InChIInChI=1S/C19H23Cl3F2N2O4/c1-17(2,3)30-16(29)26(5)18(8-9-27,11-25(4)15(28)19(22,23)24)12-6-7-13(20)14(21)10-12/h6-7,9-10H,8,11H2,1-5H3
InChIKeyRIJLMOWBXHDNIO-UHFFFAOYSA-N
MW487.76 g/mol
LogP4.93
Rot. Bonds7

About tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 58696353) has the molecular formula C19H23Cl3F2N2O4 and a molecular weight of 487.76 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate
PubChem CID58696353
Molecular FormulaC19H23Cl3F2N2O4
Molecular Weight487.76 g/mol
Exact Mass486.07
IUPAC Nametert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate
SMILESCN(CC(CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)C(F)(F)Cl
InChIInChI=1S/C19H23Cl3F2N2O4/c1-17(2,3)30-16(29)26(5)18(8-9-27,11-25(4)15(28)19(22,23)24)12-6-7-13(20)14(21)10-12/h6-7,9-10H,8,11H2,1-5H3
InChIKeyRIJLMOWBXHDNIO-UHFFFAOYSA-N
XLogP4.93
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.76
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-Dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid
CID 23117568
[2-(3,4-Dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-methylcarbamic acid
CID 23117623
tert-butyl[1-(3,3,3-trifluoro-N-methylpropanamido)-2-(S)-(3,4-dichlorophenyl)(4-penten-2-yl)]methylcarbamate
CID 58696252
Tert-butyl(1-(3,4-dichlorophenyl)-1-{[methyl-(3,3,3-trifluoro-propionyl)-amino]-methyl}-3-oxo-propyl)-methyl-carbamate
CID 58696253
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
CID 58696256
Tert-butyl(1-(3,4-dichlorophenyl)-1-{[methyl-(3,3,3-trifluoro-propionyl)-amino]-methyl}-3-butenyl)-methyl-carbamate
CID 58696281
Tert-butyl[1-{[(2-chloro-2,2-difluoroacetyl)-methylamino]-methyl}-1-(3,4-dichlorophenyl)-3-butenyl]methylcarbamate
CID 58696288
Tert-butyl(1-(3,4-dichlorophenyl)-1-{[methyl-(2,2,2-trifluoroacetyl)-amino]-methyl}-3-butenyl)-methyl-carbamate
CID 58696294
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate
CID 58696304
tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
CID 58696334
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
CID 58696391
[1-[(2-Chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 69495931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate (CID 58696353) is tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate is CN(CC(CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)C(F)(F)Cl.
What is the InChIKey of tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is RIJLMOWBXHDNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl3F2N2O4/c1-17(2,3)30-16(29)26(5)18(8-9-27,11-25(4)15(28)19(22,23)24)12-6-7-13(20)14(21)10-12/h6-7,9-10H,8,11H2,1-5H3.
What are the key properties of tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 487.76 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)-4-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).