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

C21H29Cl2F3N2O5 — CID 58696390

IUPACtert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)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)CC(F)(F)F
InChIInChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)33-18(32)28(5)20(9-14(30)11-29,13-6-7-15(22)16(23)8-13)12-27(4)17(31)10-21(24,25)26/h6-8,14,29-30H,9-12H2,1-5H3
InChIKeySNPKXOOKZTVMOO-UHFFFAOYSA-N
MW517.37 g/mol
LogP4.21
Rot. Bonds8

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

tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate (PubChem CID 58696390) has the molecular formula C21H29Cl2F3N2O5 and a molecular weight of 517.37 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate
PubChem CID58696390
Molecular FormulaC21H29Cl2F3N2O5
Molecular Weight517.37 g/mol
Exact Mass516.14
IUPAC Nametert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)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)CC(F)(F)F
InChIInChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)33-18(32)28(5)20(9-14(30)11-29,13-6-7-15(22)16(23)8-13)12-27(4)17(31)10-21(24,25)26/h6-8,14,29-30H,9-12H2,1-5H3
InChIKeySNPKXOOKZTVMOO-UHFFFAOYSA-N
XLogP4.21
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.37
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate (CID 58696390) is tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)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)CC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate?
The InChIKey is SNPKXOOKZTVMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)33-18(32)28(5)20(9-14(30)11-29,13-6-7-15(22)16(23)8-13)12-27(4)17(31)10-21(24,25)26/h6-8,14,29-30H,9-12H2,1-5H3.
What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate?
tert-butyl N-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate has a molecular weight of 517.37 g/mol, XLogP of 4.21, 8 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(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).