tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate

C20H27Cl2F3N2O5 — CID 58696329

IUPACtert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate
SMILESCN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C20H27Cl2F3N2O5/c1-18(2,3)32-17(31)27(5)19(9-13(29)10-28,11-26(4)16(30)20(23,24)25)12-6-7-14(21)15(22)8-12/h6-8,13,28-29H,9-11H2,1-5H3
InChIKeyFIFCOJUJQFBPEZ-UHFFFAOYSA-N
MW503.35 g/mol
LogP3.82
Rot. Bonds7

About tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate

tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate (PubChem CID 58696329) has the molecular formula C20H27Cl2F3N2O5 and a molecular weight of 503.35 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate
PubChem CID58696329
Molecular FormulaC20H27Cl2F3N2O5
Molecular Weight503.35 g/mol
Exact Mass502.12
IUPAC Nametert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate
SMILESCN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C20H27Cl2F3N2O5/c1-18(2,3)32-17(31)27(5)19(9-13(29)10-28,11-26(4)16(30)20(23,24)25)12-6-7-14(21)15(22)8-12/h6-8,13,28-29H,9-11H2,1-5H3
InChIKeyFIFCOJUJQFBPEZ-UHFFFAOYSA-N
XLogP3.82
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid
CID 23117576
[2-(3,4-Dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid
CID 23117637
tert-Butyl[1-{[(2-chloro-2,2-difluoroacetyl)-methylamino]-methyl}-1-(3,4-dichlorophenyl)-3,4-dihydroxybutyl]methylcarbamate
CID 58696250
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-butenyl)-methyl-carbamate
CID 58696281
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate
CID 58696283
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-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate
CID 58696369
tert-Butyl(1-(3,4-dichlorophenyl)-3,4-dihydroxy-1-{[methyl-(3,3,3-trifluoro-propionyl)-amino]-methyl}-butyl)-methyl-carbamate
CID 58696390
tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid
CID 69495940
[4-(3,4-Dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid
CID 69495941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate (CID 58696329) is tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate is CN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate?
The InChIKey is FIFCOJUJQFBPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2F3N2O5/c1-18(2,3)32-17(31)27(5)19(9-13(29)10-28,11-26(4)16(30)20(23,24)25)12-6-7-14(21)15(22)8-12/h6-8,13,28-29H,9-11H2,1-5H3.
What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate?
tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate has a molecular weight of 503.35 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).