[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid

C21H29Cl2F3N2O5 — CID 69495943

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

About [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid

[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 69495943) has the molecular formula C21H29Cl2F3N2O5 and a molecular weight of 517.37 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid
PubChem CID69495943
Molecular FormulaC21H29Cl2F3N2O5
Molecular Weight517.37 g/mol
Exact Mass516.14
IUPAC Name[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid
SMILESCN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O)C(=O)CC(F)(F)F
InChIInChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)11-28(18(32)33)20(8-14(30)10-29,13-5-6-15(22)16(23)7-13)12-27(4)17(31)9-21(24,25)26/h5-7,14,29-30H,8-12H2,1-4H3,(H,32,33)
InChIKeyMSFVMZHRHMGZJN-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid (CID 69495943) is [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid is CN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O)C(=O)CC(F)(F)F.
What is the InChIKey of [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is MSFVMZHRHMGZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)11-28(18(32)33)20(8-14(30)10-29,13-5-6-15(22)16(23)7-13)12-27(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 [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 517.37 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 69495943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).