tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid

C21H29Cl2F3N2O5 — CID 69495942

IUPACtert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid
SMILESCN(CC(CC(O)CO)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)28(18(32)33)12-20(8-14(30)10-29,13-5-6-15(22)16(23)7-13)11-27(4)17(31)9-21(24,25)26/h5-7,14,29-30H,8-12H2,1-4H3,(H,32,33)
InChIKeyQCZNSWUNJCPWHR-UHFFFAOYSA-N
MW517.37 g/mol
LogP4.16
Rot. Bonds9

About tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid

tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid (PubChem CID 69495942) has the molecular formula C21H29Cl2F3N2O5 and a molecular weight of 517.37 g/mol. Its IUPAC name is tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid
PubChem CID69495942
Molecular FormulaC21H29Cl2F3N2O5
Molecular Weight517.37 g/mol
Exact Mass516.14
IUPAC Nametert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid
SMILESCN(CC(CC(O)CO)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)28(18(32)33)12-20(8-14(30)10-29,13-5-6-15(22)16(23)7-13)11-27(4)17(31)9-21(24,25)26/h5-7,14,29-30H,8-12H2,1-4H3,(H,32,33)
InChIKeyQCZNSWUNJCPWHR-UHFFFAOYSA-N
XLogP4.16
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.37
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid (CID 69495942) is tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid is CN(CC(CC(O)CO)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1)C(=O)CC(F)(F)F.
What is the InChIKey of tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid?
The InChIKey is QCZNSWUNJCPWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)28(18(32)33)12-20(8-14(30)10-29,13-5-6-15(22)16(23)7-13)11-27(4)17(31)9-21(24,25)26/h5-7,14,29-30H,8-12H2,1-4H3,(H,32,33).
What are the key properties of tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid?
tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid has a molecular weight of 517.37 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid is sourced from PubChem (CID 69495942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).