tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate

C20H25Cl2F3N2O4 — CID 58696253

IUPACtert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-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)CC(F)(F)F
InChIInChI=1S/C20H25Cl2F3N2O4/c1-18(2,3)31-17(30)27(5)19(8-9-28,13-6-7-14(21)15(22)10-13)12-26(4)16(29)11-20(23,24)25/h6-7,9-10H,8,11-12H2,1-5H3
InChIKeyOEHQPSIFJSPXIB-UHFFFAOYSA-N
MW485.33 g/mol
LogP5.06
Rot. Bonds7

About tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate

tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 58696253) has the molecular formula C20H25Cl2F3N2O4 and a molecular weight of 485.33 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
PubChem CID58696253
Molecular FormulaC20H25Cl2F3N2O4
Molecular Weight485.33 g/mol
Exact Mass484.11
IUPAC Nametert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-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)CC(F)(F)F
InChIInChI=1S/C20H25Cl2F3N2O4/c1-18(2,3)31-17(30)27(5)19(8-9-28,13-6-7-14(21)15(22)10-13)12-26(4)16(29)11-20(23,24)25/h6-7,9-10H,8,11-12H2,1-5H3
InChIKeyOEHQPSIFJSPXIB-UHFFFAOYSA-N
XLogP5.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 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[1-{[(2-chloro-2,2-difluoroacetyl)-methylamino]-methyl}-1-(3,4-dichlorophenyl)-3-oxo-propyl]methylcarbamate
CID 58696353
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
CID 58696391
[2-(3,4-Dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 69495984

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate (CID 58696253) is tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-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)CC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is OEHQPSIFJSPXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2F3N2O4/c1-18(2,3)31-17(30)27(5)19(8-9-28,13-6-7-14(21)15(22)10-13)12-26(4)16(29)11-20(23,24)25/h6-7,9-10H,8,11-12H2,1-5H3.
What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?
tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 485.33 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).